NP-MRD: Showing NP-Card for Cryptosphaerolide (NP0009215)

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Record Information

Version

2.0

Created at

2020-12-09 06:38:07 UTC

Updated at

2021-07-15 17:02:37 UTC

NP-MRD ID

NP0009215

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cryptosphaerolide

Provided By

NPAtlas

Description

Cryptosphaerolide belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Cryptosphaerolide is found in Cryptosphaeria sp. CNL-523. Cryptosphaerolide was first documented in 2010 (PMID: 20462271). Based on a literature review very few articles have been published on cryptosphaerolide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106333D          

 75 78  0  0  0  0            999 V2000
   -7.1623   -0.4658    1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1338   -0.7560    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0752   -1.6887   -0.2553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7702   -1.9301   -0.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503   -1.3177    0.3698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7004   -2.2702    1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7326   -0.2067    0.9997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6878    1.0240    0.1309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2451    1.4926    0.0978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8696    1.8769    1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3  0  0  0
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  7  2  1  0  0  0  0
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M  END

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
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   -6.1338   -0.7560    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  1
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 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 15 31  1  0
 31 32  1  6
 32 33  1  0
  7  2  1  0
 31  9  1  0
 33  5  1  0
 33 31  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  6 38  1  0
  7 39  1  1
  8 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  6
 12 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  6
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  6
 25 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  6
 28 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 33 75  1  6
M  END


  Mrv1652306242106333D          

 75 78  0  0  0  0            999 V2000
   -7.1623   -0.4658    1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1338   -0.7560    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0752   -1.6887   -0.2553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7702   -1.9301   -0.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503   -1.3177    0.3698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7004   -2.2702    1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7326   -0.2067    0.9997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6878    1.0240    0.1309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2451    1.4926    0.0978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8696    1.8769    1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172    2.7027   -0.8292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2283    3.6772   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    3.3003   -0.6786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7013    2.2928   -0.3538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0340    0.9041   -0.9154 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0151    0.0524   -0.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -0.4646   -1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -0.1920   -2.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -1.3790   -0.9925 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0583   -1.6157    0.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710   -2.7430   -1.6416 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6279   -2.6040   -3.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -0.9520   -1.6574 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5179   -1.7550   -1.3180 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6864   -1.1837   -2.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312   -1.7581    0.1062 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3427   -0.5133    0.7583 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4668    0.6476    0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347   -0.9097    2.1624 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2884    0.2768    2.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799    0.4241   -0.4658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0806   -0.2285   -1.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982   -0.8917   -0.3148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0754    0.2412    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1193   -0.9241    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5355   -1.1532   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6964   -2.6006   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475   -2.9542    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232   -0.0304    2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9852    0.7556   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    1.7858    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554    1.8526    2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226    2.9502    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328    1.1837    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902    2.2921   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0466    3.4654   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393    4.6895   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5820    3.7459    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429    4.1361    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    3.8234   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.2518    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255    2.6014   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9574    1.0231   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097   -1.0279    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221   -3.1139   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -3.4231   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725   -2.8749   -3.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553   -0.9067   -2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898    0.1032   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858   -2.7824   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418   -0.1303   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616   -1.7230   -3.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6388   -1.2608   -1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -2.3313    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -2.4517    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195   -0.1421    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    1.4523    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    0.5388    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    1.1850    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6760   -1.6279    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404   -1.4261    2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1195   -0.0686    3.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135    0.6594    3.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    1.0855    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   -1.7147   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
  7  2  1  0  0  0  0
 31  9  1  0  0  0  0
 33  5  1  0  0  0  0
 33 31  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 39  1  1  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  6  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
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 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 53  1  6  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  6  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  6  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 33 75  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0009215

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@](O[H])(C(=O)O[C@]1([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]3([H])C(=C([H])[H])C([H])([H])O[C@@]3(O[H])[C@@]3([H])O[C@@]123)C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O7/c1-7-15(2)10-16(3)11-24(29,14-27)22(28)32-20-9-8-18(5)23(6)12-19-17(4)13-31-26(19,30)21-25(20,23)33-21/h15-16,18-21,27,29-30H,4,7-14H2,1-3,5-6H3/t15-,16-,18-,19-,20+,21-,23+,24-,25+,26+/m0/s1

> <INCHI_KEY>
MMGJJGNQFININV-OPYLLRRUSA-N

> <FORMULA>
C26H42O7

> <MOLECULAR_WEIGHT>
466.615

> <EXACT_MASS>
466.293053692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.93272061336201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4R,8S,10R,11S,14R)-4-hydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.0^{1,3}.0^{4,8}]tetradecan-14-yl (2S,4S,6S)-2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.8107660039999995

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.673353204671587

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.706186153860276

> <JCHEM_PKA_STRONGEST_BASIC>
-3.176970744184837

> <JCHEM_POLAR_SURFACE_AREA>
108.75

> <JCHEM_REFRACTIVITY>
122.04479999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4R,8S,10R,11S,14R)-4-hydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.0^{1,3}.0^{4,8}]tetradecan-14-yl (2S,4S,6S)-2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
   -7.1623   -0.4658    1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1338   -0.7560    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0752   -1.6887   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702   -1.9301   -0.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503   -1.3177    0.3698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7004   -2.2702    1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7326   -0.2067    0.9997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6878    1.0240    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451    1.4926    0.0978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8696    1.8769    1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172    2.7027   -0.8292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2283    3.6772   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    3.3003   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    2.2928   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    0.9041   -0.9154 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0151    0.0524   -0.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -0.4646   -1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -0.1920   -2.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -1.3790   -0.9925 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0583   -1.6157    0.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710   -2.7430   -1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279   -2.6040   -3.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -0.9520   -1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179   -1.7550   -1.3180 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6864   -1.1837   -2.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312   -1.7581    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3427   -0.5133    0.7583 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4668    0.6476    0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347   -0.9097    2.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    0.2768    2.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799    0.4241   -0.4658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0806   -0.2285   -1.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982   -0.8917   -0.3148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0754    0.2412    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1193   -0.9241    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5355   -1.1532   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6964   -2.6006   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475   -2.9542    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232   -0.0304    2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9852    0.7556   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    1.7858    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554    1.8526    2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226    2.9502    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328    1.1837    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902    2.2921   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0466    3.4654   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393    4.6895   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5820    3.7459    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429    4.1361    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    3.8234   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.2518    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255    2.6014   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9574    1.0231   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097   -1.0279    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221   -3.1139   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -3.4231   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725   -2.8749   -3.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553   -0.9067   -2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898    0.1032   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858   -2.7824   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418   -0.1303   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616   -1.7230   -3.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6388   -1.2608   -1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -2.3313    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -2.4517    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195   -0.1421    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    1.4523    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    0.5388    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    1.1850    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6760   -1.6279    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404   -1.4261    2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1195   -0.0686    3.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135    0.6594    3.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    1.0855    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   -1.7147   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 15 31  1  0
 31 32  1  6
 32 33  1  0
  7  2  1  0
 31  9  1  0
 33  5  1  0
 33 31  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  6 38  1  0
  7 39  1  1
  8 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  6
 12 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  6
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  6
 25 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  6
 28 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 33 75  1  6
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -7.162  -0.466   1.612  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.134  -0.756   0.877  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.075  -1.689  -0.255  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.770  -1.930  -0.572  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.950  -1.318   0.370  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.700  -2.270   1.360  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.733  -0.207   1.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.688   1.024   0.131  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.245   1.493   0.098  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.870   1.877   1.502  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.117   2.703  -0.829  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.228   3.677  -0.636  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.754   3.300  -0.679  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.701   2.293  -0.354  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.034   0.904  -0.915  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.015   0.052  -0.504  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.902  -0.465  -1.416  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.801  -0.192  -2.639  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.031  -1.379  -0.993  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.058  -1.616   0.344  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.671  -2.743  -1.642  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.628  -2.604  -3.017  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.292  -0.952  -1.657  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.518  -1.755  -1.318  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.686  -1.184  -2.172  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.931  -1.758   0.106  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.343  -0.513   0.758  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.467   0.648   0.876  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.835  -0.910   2.162  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.288   0.277   2.941  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.380   0.424  -0.466  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.081  -0.229  -1.604  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.698  -0.892  -0.315  0.00  0.00           C+0
HETATM   34  H   UNK     0      -7.075   0.241   2.421  0.00  0.00           H+0
HETATM   35  H   UNK     0      -8.119  -0.924   1.430  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.535  -1.153  -1.137  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.696  -2.601  -0.127  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.047  -2.954   1.068  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.523  -0.030   2.051  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.985   0.756  -0.884  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.354   1.786   0.546  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.755   1.853   2.203  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.523   2.950   1.564  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.133   1.184   1.964  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.190   2.292  -1.859  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.047   3.465  -1.349  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.839   4.689  -0.896  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.582   3.746   0.412  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.743   4.136   0.077  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.523   3.823  -1.653  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.398   2.252   0.697  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.226   2.601  -0.923  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.957   1.023  -2.015  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.510  -1.028   0.902  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.722  -3.114  -1.215  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.499  -3.423  -1.376  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.773  -2.875  -3.414  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.155  -0.907  -2.782  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.490   0.103  -1.385  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.386  -2.782  -1.668  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.442  -0.130  -2.412  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.762  -1.723  -3.136  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.639  -1.261  -1.657  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.184  -2.331   0.702  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.844  -2.452   0.147  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.319  -0.142   0.275  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.660   1.452   0.122  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.398   0.539   0.953  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.759   1.185   1.849  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.676  -1.628   2.081  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.040  -1.426   2.731  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.120  -0.069   3.624  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.513   0.659   3.664  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.736   1.085   2.337  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.970  -1.715  -0.480  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4   36   37                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7   33                                             
CONECT    6    5   38                                                       
CONECT    7    5    8    2   39                                             
CONECT    8    7    9   40   41                                             
CONECT    9    8   10   11   31                                             
CONECT   10    9   42   43   44                                             
CONECT   11    9   12   13   45                                             
CONECT   12   11   46   47   48                                             
CONECT   13   11   14   49   50                                             
CONECT   14   13   15   51   52                                             
CONECT   15   14   16   31   53                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   23                                             
CONECT   20   19   54                                                       
CONECT   21   19   22   55   56                                             
CONECT   22   21   57                                                       
CONECT   23   19   24   58   59                                             
CONECT   24   23   25   26   60                                             
CONECT   25   24   61   62   63                                             
CONECT   26   24   27   64   65                                             
CONECT   27   26   28   29   66                                             
CONECT   28   27   67   68   69                                             
CONECT   29   27   30   70   71                                             
CONECT   30   29   72   73   74                                             
CONECT   31   15   32    9   33                                             
CONECT   32   31   33                                                       
CONECT   33   32    5   31   75                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   33                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

RDKit          3D

75 78  0  0  0  0  0  0  0  0999 V2000
   -7.1623   -0.4658    1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1338   -0.7560    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0752   -1.6887   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702   -1.9301   -0.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503   -1.3177    0.3698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7004   -2.2702    1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7326   -0.2067    0.9997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6878    1.0240    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451    1.4926    0.0978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8696    1.8769    1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172    2.7027   -0.8292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2283    3.6772   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    3.3003   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    2.2928   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    0.9041   -0.9154 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0151    0.0524   -0.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -0.4646   -1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -0.1920   -2.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -1.3790   -0.9925 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0583   -1.6157    0.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710   -2.7430   -1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279   -2.6040   -3.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -0.9520   -1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179   -1.7550   -1.3180 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6864   -1.1837   -2.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312   -1.7581    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3427   -0.5133    0.7583 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4668    0.6476    0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347   -0.9097    2.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    0.2768    2.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799    0.4241   -0.4658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0806   -0.2285   -1.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982   -0.8917   -0.3148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0754    0.2412    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1193   -0.9241    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5355   -1.1532   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6964   -2.6006   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475   -2.9542    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232   -0.0304    2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9852    0.7556   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    1.7858    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554    1.8526    2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226    2.9502    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328    1.1837    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902    2.2921   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0466    3.4654   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393    4.6895   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5820    3.7459    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429    4.1361    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    3.8234   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.2518    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255    2.6014   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9574    1.0231   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097   -1.0279    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221   -3.1139   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -3.4231   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725   -2.8749   -3.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553   -0.9067   -2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898    0.1032   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858   -2.7824   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418   -0.1303   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616   -1.7230   -3.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6388   -1.2608   -1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -2.3313    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -2.4517    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195   -0.1421    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    1.4523    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    0.5388    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    1.1850    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6760   -1.6279    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404   -1.4261    2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1195   -0.0686    3.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135    0.6594    3.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    1.0855    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   -1.7147   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 15 31  1  0
 31 32  1  6
 32 33  1  0
  7  2  1  0
 31  9  1  0
 33  5  1  0
 33 31  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  6 38  1  0
  7 39  1  1
  8 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  6
 12 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  6
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  6
 25 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  6
 28 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 33 75  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,3S,4R,8S,10R,11S,14R)-4-Hydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.0,.0,]tetradecan-14-yl 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoic acid	Generator

Chemical Formula

C₂₆H₄₂O₇

Average Mass

466.6150 Da

Monoisotopic Mass

466.29305 Da

IUPAC Name

(1R,3S,4R,8S,10R,11S,14R)-4-hydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.0^{1,3}.0^{4,8}]tetradecan-14-yl (2S,4S,6S)-2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate

Traditional Name

(1R,3S,4R,8S,10R,11S,14R)-4-hydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.0^{1,3}.0^{4,8}]tetradecan-14-yl (2S,4S,6S)-2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate

CAS Registry Number

Not Available

SMILES

CCC(C)CC(C)CC(O)(CO)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)C[C@H]3C(=C)CO[C@@]3(O)[C@H]3O[C@@]123

InChI Identifier

InChI=1S/C26H42O7/c1-7-15(2)10-16(3)11-24(29,14-27)22(28)32-20-9-8-18(5)23(6)12-19-17(4)13-31-26(19,30)21-25(20,23)33-21/h15-16,18-21,27,29-30H,4,7-14H2,1-3,5-6H3/t15?,16?,18-,19-,20+,21-,23+,24?,25+,26+/m0/s1

InChI Key

MMGJJGNQFININV-OPYLLRRUSA-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
Cryptosphaeria sp. CNL-523	NPAtlas	20462271

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Fatty alcohol
Beta-hydroxy acid
Fatty acid ester
Oxepane
Fatty acyl
Hydroxy acid
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
1,2-diol
Carboxylic acid ester
Hemiacetal
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Primary alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.28	ALOGPS
logP	3.81	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	10.71	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	122.04 m³·mol⁻¹	ChemAxon
Polarizability	51.93 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA015561

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24672942

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46831414

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Oh H, Jensen PR, Murphy BT, Fiorilla C, Sullivan JF, Ramsey T, Fenical W: Cryptosphaerolide, a cytotoxic Mcl-1 inhibitor from a marine-derived ascomycete related to the genus Cryptosphaeria. J Nat Prod. 2010 May 28;73(5):998-1001. doi: 10.1021/np1000889. [PubMed:20462271 ]

Showing NP-Card for Cryptosphaerolide (NP0009215)

MOL for NP0009215 (Cryptosphaerolide)

3D MOL for NP0009215 (Cryptosphaerolide)

3D SDF for NP0009215 (Cryptosphaerolide)

3D-SDF for NP0009215 (Cryptosphaerolide)

PDB for NP0009215 (Cryptosphaerolide)

3D PDB for NP0009215 (Cryptosphaerolide)

SMILES for NP0009215 (Cryptosphaerolide)

INCHI for NP0009215 (Cryptosphaerolide)

Structure for NP0009215 (Cryptosphaerolide)

3D Structure for NP0009215 (Cryptosphaerolide)