NP-MRD: Showing NP-Card for Curtachalasin I (NP0020349)

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Record Information

Version

2.0

Created at

2021-01-06 05:47:19 UTC

Updated at

2021-07-15 17:33:25 UTC

NP-MRD ID

NP0020349

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Curtachalasin I

Provided By

NPAtlas

Description

Curtachalasin I is found in Xylaria and Xylaria curta. Based on a literature review very few articles have been published on Curtachalasin I.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107513D          

 78 83  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    1.4030   -2.3302   -2.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   -4.2874   -1.7019 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  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  1  0
  7 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 33 34  2  0
 35 33  1  6
 21 36  1  0
 36 37  1  0
 36 38  1  6
 36 39  1  0
 39 40  1  0
 35  5  1  0
 16  6  1  0
 35 19  1  0
 39 19  1  0
 35 23  1  0
 31 26  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  1
  6 45  1  6
  7 46  1  1
  8 47  1  0
  8 48  1  0
  9 49  1  1
 10 50  1  0
 10 51  1  0
 10 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 16 57  1  1
 17 58  1  0
 18 59  1  0
 18 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  1
 24 65  1  6
 25 66  1  0
 25 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 37 74  1  0
 37 75  1  0
 37 76  1  0
 39 77  1  6
 40 78  1  0
M  END


  Mrv1652307042107513D          

 78 83  0  0  0  0            999 V2000
    0.0917   -0.0661    3.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    0.5828    2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    1.7238    2.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487   -0.1010    1.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    0.4528   -0.1959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4335    0.4820   -0.7523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0506   -0.8379   -0.4060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5391   -0.8019   -0.6734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0966    0.1765    0.3670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6123    0.1963    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077    1.5336   -0.0114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3431    1.9330   -1.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049    2.4773    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    3.5718    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061    2.3466    2.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    1.6727   -0.2572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9855    2.7048   -1.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521   -1.9090   -1.1824 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0900   -1.8838   -0.9201 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4252   -2.2261    0.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -2.2776    0.2283 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4875   -2.5996    1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -0.9140   -0.2881 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1680   -0.6825   -1.2480 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3978   -0.0026   -0.7394 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2192    1.3335   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    1.5387    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001    2.7922    1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.9094    0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1172    3.7414   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889    2.4620   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    0.1197   -2.2847 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605   -0.1028   -2.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    0.0595   -3.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -0.5449   -0.9893 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8352   -3.4041   -0.7539 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0203   -4.5287   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122   -4.0607   -1.2935 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8932   -2.8346   -1.8030 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0744   -3.8155   -2.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183    0.0697    3.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -1.1490    3.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318    0.3875    4.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315    1.4560   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    0.5225   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -1.0212    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130   -1.7804   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912   -0.3299   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732   -0.0747    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9778    0.7789   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9608    0.7045    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0452   -0.8207    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146    2.8982   -1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848    4.4865    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6498    3.3560    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5308    3.7757    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379    2.0479    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    2.3295   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -1.7526   -2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506   -2.9065   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825   -1.6516    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747   -3.0725    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214   -3.2594    2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560   -0.2326    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279   -1.5934   -1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697   -0.7190   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304   -0.0058   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149    0.7072    1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059    2.9467    2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    4.9029    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745    4.6128   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812    2.4408   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    0.7599   -2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -5.3997   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544   -4.1593    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -4.8543    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -2.3302   -2.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   -4.2874   -1.7019 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  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 35 33  1  6  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  6  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35  5  1  0  0  0  0
 16  6  1  0  0  0  0
 35 19  1  0  0  0  0
 39 19  1  0  0  0  0
 35 23  1  0  0  0  0
 31 26  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  5 44  1  1  0  0  0
  6 45  1  6  0  0  0
  7 46  1  1  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  1  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 12 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 16 57  1  1  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  1  0  0  0
 24 65  1  6  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 39 77  1  6  0  0  0
 40 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020349

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@](Cl)(C([H])([H])[H])[C@@]2(O[C@]11C([H])([H])[C@]3([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@](O[H])(C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]11C(=O)N([H])[C@@]([H])(C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]21[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H38ClNO8/c1-14-11-18-13-28-24(36)26(4,31)27(5,40-28)21-19(12-17-9-7-6-8-10-17)32-25(37)29(21,28)23(39-16(3)34)20(18)22(35)30(14,38)15(2)33/h6-10,14,18-24,35-36,38H,11-13H2,1-5H3,(H,32,37)/t14-,18-,19-,20-,21+,22+,23+,24+,26+,27+,28+,29+,30+/m0/s1

> <INCHI_KEY>
GOIYPYHBJQJZBO-HBMDASTJSA-N

> <FORMULA>
C30H38ClNO8

> <MOLECULAR_WEIGHT>
576.08

> <EXACT_MASS>
575.2285949

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.90236559203136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,5S,6S,7R,8S,9R,10S,13S,14R,15R,16R,17S)-6-acetyl-13-benzyl-16-chloro-6,7,17-trihydroxy-5,15,16-trimethyl-11-oxo-18-oxa-12-azapentacyclo[13.2.1.0^{1,10}.0^{3,8}.0^{10,14}]octadecan-9-yl acetate

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
1.0984834503333314

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.815543541265942

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.908128815225272

> <JCHEM_PKA_STRONGEST_BASIC>
-1.351736398482001

> <JCHEM_POLAR_SURFACE_AREA>
142.39

> <JCHEM_REFRACTIVITY>
142.68840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,5S,6S,7R,8S,9R,10S,13S,14R,15R,16R,17S)-6-acetyl-13-benzyl-16-chloro-6,7,17-trihydroxy-5,15,16-trimethyl-11-oxo-18-oxa-12-azapentacyclo[13.2.1.0^{1,10}.0^{3,8}.0^{10,14}]octadecan-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 83  0  0  0  0  0  0  0  0999 V2000
    0.0917   -0.0661    3.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    0.5828    2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    1.7238    2.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487   -0.1010    1.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    0.4528   -0.1959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4335    0.4820   -0.7523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0506   -0.8379   -0.4060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5391   -0.8019   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966    0.1765    0.3670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6123    0.1963    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077    1.5336   -0.0114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3431    1.9330   -1.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049    2.4773    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    3.5718    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061    2.3466    2.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    1.6727   -0.2572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9855    2.7048   -1.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521   -1.9090   -1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -1.8838   -0.9201 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4252   -2.2261    0.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -2.2776    0.2283 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4875   -2.5996    1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -0.9140   -0.2881 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1680   -0.6825   -1.2480 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3978   -0.0026   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192    1.3335   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    1.5387    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001    2.7922    1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.9094    0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1172    3.7414   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889    2.4620   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    0.1197   -2.2847 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605   -0.1028   -2.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    0.0595   -3.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -0.5449   -0.9893 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8352   -3.4041   -0.7539 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0203   -4.5287   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122   -4.0607   -1.2935 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8932   -2.8346   -1.8030 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0744   -3.8155   -2.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183    0.0697    3.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -1.1490    3.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318    0.3875    4.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315    1.4560   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    0.5225   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -1.0212    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130   -1.7804   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912   -0.3299   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732   -0.0747    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9778    0.7789   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9608    0.7045    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0452   -0.8207    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146    2.8982   -1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848    4.4865    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6498    3.3560    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5308    3.7757    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379    2.0479    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    2.3295   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -1.7526   -2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506   -2.9065   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825   -1.6516    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747   -3.0725    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214   -3.2594    2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560   -0.2326    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279   -1.5934   -1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697   -0.7190   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304   -0.0058   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149    0.7072    1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059    2.9467    2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    4.9029    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745    4.6128   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812    2.4408   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    0.7599   -2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -5.3997   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544   -4.1593    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -4.8543    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -2.3302   -2.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   -4.2874   -1.7019 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  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  1  0
  7 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 33 34  2  0
 35 33  1  6
 21 36  1  0
 36 37  1  0
 36 38  1  6
 36 39  1  0
 39 40  1  0
 35  5  1  0
 16  6  1  0
 35 19  1  0
 39 19  1  0
 35 23  1  0
 31 26  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  1
  6 45  1  6
  7 46  1  1
  8 47  1  0
  8 48  1  0
  9 49  1  1
 10 50  1  0
 10 51  1  0
 10 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 16 57  1  1
 17 58  1  0
 18 59  1  0
 18 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  1
 24 65  1  6
 25 66  1  0
 25 67  1  0
 27 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 37 74  1  0
 37 75  1  0
 37 76  1  0
 39 77  1  6
 40 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       0.092  -0.066   3.574  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.261   0.583   2.254  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.755   1.724   2.079  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.149  -0.101   1.124  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.022   0.453  -0.196  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.434   0.482  -0.752  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.051  -0.838  -0.406  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.539  -0.802  -0.673  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.097   0.177   0.367  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.612   0.196   0.333  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.608   1.534  -0.011  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.343   1.933  -1.153  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.005   2.477   1.085  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.982   3.572   0.894  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.506   2.347   2.190  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.169   1.673  -0.257  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.986   2.705  -1.211  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.352  -1.909  -1.182  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.090  -1.884  -0.920  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.425  -2.226   0.416  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.843  -2.278   0.228  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.487  -2.600   1.531  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.084  -0.914  -0.288  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.168  -0.683  -1.248  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.398  -0.003  -0.739  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.219   1.333  -0.180  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.973   1.539   1.157  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.800   2.792   1.708  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.871   3.909   0.913  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.117   3.741  -0.432  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.289   2.462  -0.968  0.00  0.00           C+0
HETATM   32  N   UNK     0       2.560   0.120  -2.285  0.00  0.00           N+0
HETATM   33  C   UNK     0       1.161  -0.103  -2.316  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.401   0.060  -3.333  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.762  -0.545  -0.989  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.835  -3.404  -0.754  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.020  -4.529  -0.083  0.00  0.00           C+0
HETATM   38 Cl   UNK     0       3.312  -4.061  -1.294  0.00  0.00          Cl+0
HETATM   39  C   UNK     0       0.893  -2.835  -1.803  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.074  -3.816  -2.352  0.00  0.00           O+0
HETATM   41  H   UNK     0      -0.918   0.070   3.992  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.307  -1.149   3.559  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.832   0.388   4.293  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.432   1.456  -0.161  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.341   0.523  -1.857  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.912  -1.021   0.675  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.013  -1.780  -0.597  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.691  -0.330  -1.660  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.773  -0.075   1.382  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.978   0.779  -0.538  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.961   0.705   1.248  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.045  -0.821   0.326  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.215   2.898  -1.324  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.385   4.487   0.615  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.650   3.356   0.052  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.531   3.776   1.846  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.638   2.048   0.657  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.396   2.329  -2.053  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.543  -1.753  -2.244  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.751  -2.906  -0.908  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.583  -1.652   2.109  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.475  -3.072   1.344  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.821  -3.259   2.144  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.156  -0.233   0.561  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.528  -1.593  -1.782  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.870  -0.719  -0.009  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.130  -0.006  -1.599  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.915   0.707   1.821  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.606   2.947   2.764  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.733   4.903   1.356  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.175   4.613  -1.062  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.481   2.441  -2.031  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.068   0.760  -2.916  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.962  -5.400  -0.763  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.054  -4.159   0.265  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.645  -4.854   0.790  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.403  -2.330  -2.619  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.473  -4.287  -1.702  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   35   44                                             
CONECT    6    5    7   16   45                                             
CONECT    7    6    8   18   46                                             
CONECT    8    7    9   47   48                                             
CONECT    9    8   10   11   49                                             
CONECT   10    9   50   51   52                                             
CONECT   11    9   12   13   16                                             
CONECT   12   11   53                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13   54   55   56                                             
CONECT   15   13                                                            
CONECT   16   11   17    6   57                                             
CONECT   17   16   58                                                       
CONECT   18    7   19   59   60                                             
CONECT   19   18   20   35   39                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23   36                                             
CONECT   22   21   61   62   63                                             
CONECT   23   21   24   35   64                                             
CONECT   24   23   25   32   65                                             
CONECT   25   24   26   66   67                                             
CONECT   26   25   27   31                                                  
CONECT   27   26   28   68                                                  
CONECT   28   27   29   69                                                  
CONECT   29   28   30   70                                                  
CONECT   30   29   31   71                                                  
CONECT   31   30   26   72                                                  
CONECT   32   24   33   73                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    5   19   23                                             
CONECT   36   21   37   38   39                                             
CONECT   37   36   74   75   76                                             
CONECT   38   36                                                            
CONECT   39   36   40   19   77                                             
CONECT   40   39   78                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   12                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   37                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
CONECT   77   39                                                            
CONECT   78   40                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  166    0
END

RDKit          3D

78 83  0  0  0  0  0  0  0  0999 V2000
    0.0917   -0.0661    3.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    0.5828    2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    1.7238    2.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487   -0.1010    1.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    0.4528   -0.1959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4335    0.4820   -0.7523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0506   -0.8379   -0.4060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5391   -0.8019   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966    0.1765    0.3670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6123    0.1963    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077    1.5336   -0.0114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3431    1.9330   -1.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049    2.4773    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    3.5718    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061    2.3466    2.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    1.6727   -0.2572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9855    2.7048   -1.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521   -1.9090   -1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -1.8838   -0.9201 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4252   -2.2261    0.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -2.2776    0.2283 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4875   -2.5996    1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -0.9140   -0.2881 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1680   -0.6825   -1.2480 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3978   -0.0026   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192    1.3335   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    1.5387    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001    2.7922    1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.9094    0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1172    3.7414   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889    2.4620   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    0.1197   -2.2847 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605   -0.1028   -2.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    0.0595   -3.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -0.5449   -0.9893 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8352   -3.4041   -0.7539 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0203   -4.5287   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122   -4.0607   -1.2935 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8932   -2.8346   -1.8030 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0744   -3.8155   -2.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183    0.0697    3.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -1.1490    3.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318    0.3875    4.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315    1.4560   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    0.5225   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -1.0212    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130   -1.7804   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912   -0.3299   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732   -0.0747    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9778    0.7789   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9608    0.7045    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0452   -0.8207    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146    2.8982   -1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848    4.4865    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6498    3.3560    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5308    3.7757    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379    2.0479    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    2.3295   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -1.7526   -2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506   -2.9065   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825   -1.6516    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747   -3.0725    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214   -3.2594    2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560   -0.2326    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279   -1.5934   -1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697   -0.7190   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304   -0.0058   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149    0.7072    1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059    2.9467    2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    4.9029    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745    4.6128   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812    2.4408   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    0.7599   -2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -5.3997   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544   -4.1593    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -4.8543    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -2.3302   -2.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   -4.2874   -1.7019 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  0
 11 12  1  6
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 11 16  1  0
 16 17  1  0
  7 18  1  0
 19 18  1  1
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 24 32  1  0
 32 33  1  0
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 35 33  1  6
 21 36  1  0
 36 37  1  0
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 16  6  1  0
 35 19  1  0
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  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  1
  6 45  1  6
  7 46  1  1
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  8 48  1  0
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 37 76  1  0
 39 77  1  6
 40 78  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,3S,5S,6S,7R,8S,9R,10S,13S,14R,15R,16R,17S)-6-Acetyl-13-benzyl-16-chloro-6,7,11,17-tetrahydroxy-5,15,16-trimethyl-18-oxa-12-azapentacyclo[13.2.1.0,.0,.0,]octadec-11-en-9-yl acetic acid	Generator

Chemical Formula

C₃₀H₃₈ClNO₈

Average Mass

576.0800 Da

Monoisotopic Mass

575.22859 Da

IUPAC Name

(1S,3S,5S,6S,7R,8S,9R,10S,13S,14R,15R,16R,17S)-6-acetyl-13-benzyl-16-chloro-6,7,17-trihydroxy-5,15,16-trimethyl-11-oxo-18-oxa-12-azapentacyclo[13.2.1.0^{1,10}.0^{3,8}.0^{10,14}]octadecan-9-yl acetate

Traditional Name

(1S,3S,5S,6S,7R,8S,9R,10S,13S,14R,15R,16R,17S)-6-acetyl-13-benzyl-16-chloro-6,7,17-trihydroxy-5,15,16-trimethyl-11-oxo-18-oxa-12-azapentacyclo[13.2.1.0^{1,10}.0^{3,8}.0^{10,14}]octadecan-9-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@H]2C[C@]34O[C@](C)([C@H]5[C@H](CC6=CC=CC=C6)NC(=O)[C@@]35[C@H](OC(C)=O)[C@@H]2[C@@H](O)[C@]1(O)C(C)=O)[C@](C)(Cl)[C@H]4O

InChI Identifier

InChI=1S/C30H38ClNO8/c1-14-11-18-13-28-24(36)26(4,31)27(5,40-28)21-19(12-17-9-7-6-8-10-17)32-25(37)29(21,28)23(39-16(3)34)20(18)22(35)30(14,38)15(2)33/h6-10,14,18-24,35-36,38H,11-13H2,1-5H3,(H,32,37)/t14-,18-,19-,20-,21+,22+,23+,24+,26+,27+,28+,29+,30+/m0/s1

InChI Key

GOIYPYHBJQJZBO-HBMDASTJSA-N

Experimental Spectra

Not Available

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

Not Available

Species

Species of Origin

Species Name	Source	Reference
Xylaria	NPAtlas	31408074
Xylaria curta	LOTUS Database	35616633

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	2.43	ALOGPS
logP	1.1	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.39 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	142.69 m³·mol⁻¹	ChemAxon
Polarizability	57.9 Å³	ChemAxon
Number of Rings	6	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

NPAtlas ID

NPA025808

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682284

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Curtachalasin I (NP0020349)

MOL for NP0020349 (Curtachalasin I)

3D MOL for NP0020349 (Curtachalasin I)

3D SDF for NP0020349 (Curtachalasin I)

3D-SDF for NP0020349 (Curtachalasin I)

PDB for NP0020349 (Curtachalasin I)

3D PDB for NP0020349 (Curtachalasin I)

SMILES for NP0020349 (Curtachalasin I)

INCHI for NP0020349 (Curtachalasin I)

Structure for NP0020349 (Curtachalasin I)

3D Structure for NP0020349 (Curtachalasin I)