NP-MRD: Showing NP-Card for 6-epi-19,20-epoxycytochalasin P (NP0020021)

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Record Information

Version

2.0

Created at

2021-01-06 05:31:05 UTC

Updated at

2026-02-10 00:16:57 UTC

NP-MRD ID

NP0020021

Natural Product DOI

https://doi.org/10.57994/6034

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-epi-19,20-epoxycytochalasin P

Provided By

NPAtlas

Description

6-epi-19,20-epoxycytochalasin P is found in Xylaria. 6-epi-19,20-epoxycytochalasin P was first documented in 2019 (PMID: 31271786).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107503D          

 78 82  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    7.5777    0.7168   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560    0.3753    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    0.2795   -2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  6
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  6
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 28 36  1  0
 36 37  1  0
 37 38  2  0
 39 37  1  6
 39  5  1  0
  8  6  1  0
 39 19  1  0
 39 27  1  0
 35 30  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  6
  6 44  1  1
  8 45  1  1
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 14 50  1  1
 15 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  1
 20 59  1  6
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  1
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  1
 28 70  1  6
 29 71  1  0
 29 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
M  END


  Mrv1652307042107503D          

 78 82  0  0  0  0            999 V2000
   -0.1855    2.8917   -3.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    2.0758   -2.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602    1.6440   -2.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693    1.7655   -1.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764    0.9767   -0.4722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6999    1.7146    0.8069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0097    0.9119    1.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    1.9817    1.6128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2026    1.8835    1.1236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1612    2.8029    1.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    2.4290   -0.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489    0.5720    1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7117    0.3903    0.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -0.5566    2.0193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7929   -0.6169    2.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318   -1.8271    1.2075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4055   -1.6066   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -1.4301   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926   -1.4552   -0.0673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1753   -2.7204   -0.2329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9772   -3.8585   -0.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -2.7772    0.9519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0568   -3.4222    2.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291   -3.7486    0.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -1.4878    1.3549 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8231   -1.7514    1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865   -0.3423    0.4177 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3594   -0.1243   -0.5091 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0826    1.1621   -0.2381 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2301    1.4028   -1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    2.0913   -2.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2735    2.2796   -3.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5110    1.7911   -2.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6053    1.0996   -1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.9123   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252   -0.0750   -1.8456 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136   -0.5961   -1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -1.1629   -2.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079   -0.3432   -0.4387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0028    2.1790   -4.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    3.6191   -4.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    3.3979   -3.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    0.7156   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    2.3831    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    2.7995    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921    2.6581    2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522    3.8578    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2061    2.5052    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028    2.2400   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -0.4817    2.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486   -1.6213    3.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7543   -0.4571    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064    0.1061    3.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171   -2.3619    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   -2.5336    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880   -1.5784   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -1.2734   -1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -1.3171    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -2.7055   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -4.4643   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -4.0770    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -2.5493    2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -3.9404    2.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -4.6586    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   -1.2192    2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245   -2.3636    2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790   -0.8472    1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -2.4182    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    0.5889    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -0.9678   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    1.9874   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303    1.2777    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085    2.4951   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    2.8203   -4.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3710    1.9572   -3.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    0.7168   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560    0.3753    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    0.2795   -2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 37  1  6  0  0  0
 39  5  1  0  0  0  0
  8  6  1  0  0  0  0
 39 19  1  0  0  0  0
 39 27  1  0  0  0  0
 35 30  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  5 43  1  6  0  0  0
  6 44  1  1  0  0  0
  8 45  1  1  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 49  1  0  0  0  0
 14 50  1  1  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 58  1  1  0  0  0
 20 59  1  6  0  0  0
 21 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  1  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  1  0  0  0
 28 70  1  6  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020021

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]2([H])\C([H])=C([H])/C([H])([H])[C@@]([H])(C(=O)[C@@](O[H])(C([H])([H])[H])[C@@]3([H])O[C@@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]22C(=O)N([H])[C@@]([H])(C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]2([H])[C@]([H])(C([H])([H])[H])[C@@]1(O[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H39NO8/c1-15-10-9-13-19-24(34)28(4,36)16(2)21-20(14-18-11-7-6-8-12-18)31-27(35)30(19,21)26(38-17(3)32)22-25(39-22)29(5,37)23(15)33/h6-9,11-13,15-16,19-22,24-26,34,36-37H,10,14H2,1-5H3,(H,31,35)/b13-9-/t15-,16-,19-,20-,21-,22+,24-,25-,26+,28-,29-,30-/m0/s1

> <INCHI_KEY>
TUGYZQLJUCRIQE-SBRZCKMPSA-N

> <FORMULA>
C30H39NO8

> <MOLECULAR_WEIGHT>
541.641

> <EXACT_MASS>
541.26756722

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.44347899901237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,5S,6R,8S,10Z,12R,13S,14S,15S,16R,17S)-17-benzyl-6,13,14-trihydroxy-6,8,14,15-tetramethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.0^{1,16}.0^{3,5}]nonadec-10-en-2-yl acetate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.6774043506666634

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.397042153999525

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.203446362890714

> <JCHEM_PKA_STRONGEST_BASIC>
-0.30697370010719693

> <JCHEM_POLAR_SURFACE_AREA>
145.69

> <JCHEM_REFRACTIVITY>
141.36970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,5S,6R,8S,10Z,12R,13S,14S,15S,16R,17S)-17-benzyl-6,13,14-trihydroxy-6,8,14,15-tetramethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.0^{1,16}.0^{3,5}]nonadec-10-en-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
   -0.1855    2.8917   -3.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    2.0758   -2.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602    1.6440   -2.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693    1.7655   -1.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764    0.9767   -0.4722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6999    1.7146    0.8069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0097    0.9119    1.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    1.9817    1.6128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2026    1.8835    1.1236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1612    2.8029    1.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    2.4290   -0.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489    0.5720    1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7117    0.3903    0.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -0.5566    2.0193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7929   -0.6169    2.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318   -1.8271    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055   -1.6066   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -1.4301   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926   -1.4552   -0.0673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1753   -2.7204   -0.2329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9772   -3.8585   -0.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -2.7772    0.9519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0568   -3.4222    2.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291   -3.7486    0.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -1.4878    1.3549 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8231   -1.7514    1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865   -0.3423    0.4177 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3594   -0.1243   -0.5091 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0826    1.1621   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301    1.4028   -1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    2.0913   -2.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2735    2.2796   -3.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5110    1.7911   -2.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6053    1.0996   -1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.9123   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252   -0.0750   -1.8456 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136   -0.5961   -1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -1.1629   -2.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079   -0.3432   -0.4387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0028    2.1790   -4.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    3.6191   -4.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    3.3979   -3.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    0.7156   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    2.3831    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    2.7995    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921    2.6581    2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522    3.8578    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2061    2.5052    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028    2.2400   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -0.4817    2.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486   -1.6213    3.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7543   -0.4571    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064    0.1061    3.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171   -2.3619    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   -2.5336    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880   -1.5784   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -1.2734   -1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -1.3171    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -2.7055   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -4.4643   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -4.0770    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -2.5493    2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -3.9404    2.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -4.6586    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   -1.2192    2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245   -2.3636    2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790   -0.8472    1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -2.4182    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    0.5889    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -0.9678   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    1.9874   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303    1.2777    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085    2.4951   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    2.8203   -4.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3710    1.9572   -3.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    0.7168   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560    0.3753    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    0.2795   -2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  6
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  6
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 28 36  1  0
 36 37  1  0
 37 38  2  0
 39 37  1  6
 39  5  1  0
  8  6  1  0
 39 19  1  0
 39 27  1  0
 35 30  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  6
  6 44  1  1
  8 45  1  1
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 14 50  1  1
 15 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  1
 20 59  1  6
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  1
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  1
 28 70  1  6
 29 71  1  0
 29 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.186   2.892  -3.774  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.798   2.076  -2.696  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.960   1.644  -2.889  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.169   1.766  -1.503  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.776   0.977  -0.472  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.700   1.715   0.807  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.010   0.912   1.916  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.818   1.982   1.613  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.203   1.884   1.124  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.161   2.803   1.905  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.223   2.429  -0.183  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.849   0.572   1.120  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.712   0.390   0.243  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.609  -0.557   2.019  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.793  -0.617   2.998  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.532  -1.827   1.208  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.406  -1.607  -0.247  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.214  -1.430  -0.858  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.993  -1.455  -0.067  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.175  -2.720  -0.233  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.977  -3.858  -0.205  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.751  -2.777   0.952  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.057  -3.422   2.090  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.729  -3.749   0.627  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.350  -1.488   1.355  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.823  -1.751   1.681  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.187  -0.342   0.418  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.359  -0.124  -0.509  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.083   1.162  -0.238  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.230   1.403  -1.126  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.152   2.091  -2.315  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.274   2.280  -3.108  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.511   1.791  -2.747  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.605   1.100  -1.559  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.492   0.912  -0.771  0.00  0.00           C+0
HETATM   36  N   UNK     0       1.825  -0.075  -1.846  0.00  0.00           N+0
HETATM   37  C   UNK     0       0.514  -0.596  -1.801  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.039  -1.163  -2.797  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.008  -0.343  -0.439  0.00  0.00           C+0
HETATM   40  H   UNK     0       0.003   2.179  -4.629  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.937   3.619  -4.172  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.728   3.398  -3.454  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.773   0.716  -0.827  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.210   2.383   0.879  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.691   2.800   2.393  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.892   2.658   2.976  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.952   3.858   1.648  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.206   2.505   1.770  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.103   2.240  -0.602  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.723  -0.482   2.655  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.849  -1.621   3.475  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.754  -0.457   2.477  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.606   0.106   3.815  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.517  -2.362   1.352  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.775  -2.534   1.605  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.288  -1.578  -0.912  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.197  -1.273  -1.926  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.192  -1.317   1.014  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.472  -2.705  -1.133  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.650  -4.464  -0.911  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.847  -4.077   1.708  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.526  -2.549   2.629  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.587  -3.940   2.802  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.306  -4.659   0.727  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.903  -1.219   2.360  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.825  -2.364   2.631  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.379  -0.847   1.908  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.294  -2.418   0.927  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.140   0.589   1.060  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.076  -0.968  -0.486  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.332   1.987  -0.387  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.430   1.278   0.804  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.208   2.495  -2.639  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.228   2.820  -4.049  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.371   1.957  -3.394  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.578   0.717  -1.277  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.556   0.375   0.156  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.335   0.280  -2.663  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   39   43                                             
CONECT    6    5    7    8   44                                             
CONECT    7    6    8                                                       
CONECT    8    7    9    6   45                                             
CONECT    9    8   10   11   12                                             
CONECT   10    9   46   47   48                                             
CONECT   11    9   49                                                       
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   50                                             
CONECT   15   14   51   52   53                                             
CONECT   16   14   17   54   55                                             
CONECT   17   16   18   56                                                  
CONECT   18   17   19   57                                                  
CONECT   19   18   20   39   58                                             
CONECT   20   19   21   22   59                                             
CONECT   21   20   60                                                       
CONECT   22   20   23   24   25                                             
CONECT   23   22   61   62   63                                             
CONECT   24   22   64                                                       
CONECT   25   22   26   27   65                                             
CONECT   26   25   66   67   68                                             
CONECT   27   25   28   39   69                                             
CONECT   28   27   29   36   70                                             
CONECT   29   28   30   71   72                                             
CONECT   30   29   31   35                                                  
CONECT   31   30   32   73                                                  
CONECT   32   31   33   74                                                  
CONECT   33   32   34   75                                                  
CONECT   34   33   35   76                                                  
CONECT   35   34   30   77                                                  
CONECT   36   28   37   78                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    5   19   27                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  164    0
END

RDKit          3D

78 82  0  0  0  0  0  0  0  0999 V2000
   -0.1855    2.8917   -3.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    2.0758   -2.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602    1.6440   -2.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693    1.7655   -1.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764    0.9767   -0.4722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6999    1.7146    0.8069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0097    0.9119    1.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    1.9817    1.6128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2026    1.8835    1.1236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1612    2.8029    1.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    2.4290   -0.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489    0.5720    1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7117    0.3903    0.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -0.5566    2.0193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7929   -0.6169    2.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318   -1.8271    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055   -1.6066   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -1.4301   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926   -1.4552   -0.0673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1753   -2.7204   -0.2329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9772   -3.8585   -0.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -2.7772    0.9519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0568   -3.4222    2.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291   -3.7486    0.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -1.4878    1.3549 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8231   -1.7514    1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865   -0.3423    0.4177 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3594   -0.1243   -0.5091 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0826    1.1621   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301    1.4028   -1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    2.0913   -2.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2735    2.2796   -3.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5110    1.7911   -2.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6053    1.0996   -1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.9123   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252   -0.0750   -1.8456 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136   -0.5961   -1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0079   -0.3432   -0.4387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0028    2.1790   -4.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    3.6191   -4.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    3.3979   -3.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    0.7156   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    2.3831    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8921    2.6581    2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522    3.8578    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2061    2.5052    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028    2.2400   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8486   -1.6213    3.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7543   -0.4571    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064    0.1061    3.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171   -2.3619    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   -2.5336    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880   -1.5784   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -1.2734   -1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -1.3171    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -2.7055   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -4.4643   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -4.0770    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -2.5493    2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -3.9404    2.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -4.6586    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   -1.2192    2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245   -2.3636    2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790   -0.8472    1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -2.4182    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    0.5889    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -0.9678   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    1.9874   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303    1.2777    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085    2.4951   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    2.8203   -4.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3710    1.9572   -3.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    0.7168   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560    0.3753    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    0.2795   -2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  8  9  1  0
  9 10  1  0
  9 11  1  6
  9 12  1  0
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  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  6
  6 44  1  1
  8 45  1  1
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 28 70  1  6
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 29 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₃₉NO₈

Average Mass

541.6410 Da

Monoisotopic Mass

541.26757 Da

IUPAC Name

(1R,2S,3S,5S,6R,8S,10Z,12R,13S,14S,15S,16R,17S)-17-benzyl-6,13,14-trihydroxy-6,8,14,15-tetramethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.0^{1,16}.0^{3,5}]nonadec-10-en-2-yl acetate

Traditional Name

(1R,2S,3S,5S,6R,8S,10Z,12R,13S,14S,15S,16R,17S)-17-benzyl-6,13,14-trihydroxy-6,8,14,15-tetramethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.0^{1,16}.0^{3,5}]nonadec-10-en-2-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](CC3=CC=CC=C3)NC(=O)[C@@]22[C@@H](\C=C/C[C@H](C)C(=O)[C@](C)(O)[C@H]3O[C@H]3[C@H]2OC(C)=O)[C@H](O)[C@@]1(C)O

InChI Identifier

InChI=1S/C30H39NO8/c1-15-10-9-13-19-24(34)28(4,36)16(2)21-20(14-18-11-7-6-8-12-18)31-27(35)30(19,21)26(38-17(3)32)22-25(39-22)29(5,37)23(15)33/h6-9,11-13,15-16,19-22,24-26,34,36-37H,10,14H2,1-5H3,(H,31,35)/b13-9-/t15-,16-,19-,20-,21-,22+,24-,25-,26+,28-,29-,30-/m0/s1

InChI Key

TUGYZQLJUCRIQE-SBRZCKMPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.0, Methanol-d4, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, Methanol-d4, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-09	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Xylaria	NPAtlas	31271786
Xylaria cf. curta		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.27	ALOGPS
logP	1.68	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-0.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	145.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	141.37 m³·mol⁻¹	ChemAxon
Polarizability	56.44 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Wang WX, Li ZH, Ai HL, Li J, He J, Zheng YS, Feng T, Liu JK: Cytotoxic 19,20-epoxycytochalasans from endophytic fungus Xylaria cf. curta. Fitoterapia. 2019 Sep;137:104253. doi: 10.1016/j.fitote.2019.104253. Epub 2019 Jul 2. [PubMed:31271786 ]
DOI: 10.1016/j.fitote.2019.104253
PMID: 31271786

Showing NP-Card for 6-epi-19,20-epoxycytochalasin P (NP0020021)

MOL for NP0020021 (6-epi-19,20-epoxycytochalasin P)

3D MOL for NP0020021 (6-epi-19,20-epoxycytochalasin P)

3D SDF for NP0020021 (6-epi-19,20-epoxycytochalasin P)

3D-SDF for NP0020021 (6-epi-19,20-epoxycytochalasin P)

PDB for NP0020021 (6-epi-19,20-epoxycytochalasin P)

3D PDB for NP0020021 (6-epi-19,20-epoxycytochalasin P)

SMILES for NP0020021 (6-epi-19,20-epoxycytochalasin P)

INCHI for NP0020021 (6-epi-19,20-epoxycytochalasin P)

Structure for NP0020021 (6-epi-19,20-epoxycytochalasin P)

3D Structure for NP0020021 (6-epi-19,20-epoxycytochalasin P)