NP-MRD: Showing NP-Card for Didemnaketal B (NP0076443)

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Record Information

Version

2.0

Created at

2022-04-28 21:36:25 UTC

Updated at

2022-04-28 21:36:26 UTC

NP-MRD ID

NP0076443

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Didemnaketal B

Description

Methyl (2E,5S,6S,7R,8R,10S,11S)-7-(acetyloxy)-11-[(2S,4S,6S,8S,10R)-8-[(1S,2E,6S)-1-hydroxy-8-methoxy-2,6-dimethyl-8-oxooct-2-en-1-yl]-4,10-dimethyl-1,7-dioxaspiro[5.5]Undecan-2-yl]-2,6,10-trimethyl-8,11-bis({[(2S)-2-methylbutanoyl]oxy})-5-(propanoyloxy)undec-2-enoate belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Didemnaketal B is found in Didemnum sp. Based on a literature review very few articles have been published on methyl (2E,5S,6S,7R,8R,10S,11S)-7-(acetyloxy)-11-[(2S,4S,6S,8S,10R)-8-[(1S,2E,6S)-1-hydroxy-8-methoxy-2,6-dimethyl-8-oxooct-2-en-1-yl]-4,10-dimethyl-1,7-dioxaspiro[5.5]Undecan-2-yl]-2,6,10-trimethyl-8,11-bis({[(2S)-2-methylbutanoyl]oxy})-5-(propanoyloxy)undec-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223362D          

 67 68  0  0  1  0            999 V2000
    0.4421    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7954    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4421    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6796    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2079    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    4.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329    4.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9204    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3954    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2704    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4421   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8546   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0921    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9171   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3296   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 11 13  1  1  0  0  0
  9 14  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 27  1  0  0  0  0
  2 28  1  1  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  6  0  0  0
 39 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  1  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 53 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 52 67  1  6  0  0  0
M  END

     RDKit          3D

153154  0  0  0  0  0  0  0  0999 V2000
   -7.1261   -0.0512   -3.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6307    0.1076   -4.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179    1.3260   -3.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379    2.1424   -4.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425    1.5838   -2.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1173    2.7154   -1.4835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3624    3.6382   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4848    2.9553   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1705    3.3593    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8312    4.6443    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2815    2.5132    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5979    1.3375    0.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6362    0.4727    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5072   -0.7841   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6770   -2.5983    3.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -1.1035   -0.8560 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4125   -0.7333   -2.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3012   -2.2186   -2.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9668   -0.8378    1.0446 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.9247    3.5924    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8733   -0.1859   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4518    2.0688    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    4.0165   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8750    3.4743    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282223362D          

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> <DATABASE_ID>
NP0076443

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C(=O)O[C@H](C[C@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H]1C[C@H](C)C[C@]2(C[C@H](C)C[C@H](O2)[C@@H](O)C(\C)=C\CC[C@H](C)CC(=O)OC)O1)[C@H](OC(C)=O)[C@@H](C)[C@H](C\C=C(/C)C(=O)OC)OC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C52H86O15/c1-16-33(7)50(58)64-42(48(62-39(13)53)38(12)40(63-44(54)18-3)23-22-36(10)49(57)61-15)27-37(11)47(65-51(59)34(8)17-2)43-25-32(6)29-52(67-43)28-31(5)24-41(66-52)46(56)35(9)21-19-20-30(4)26-45(55)60-14/h21-22,30-34,37-38,40-43,46-48,56H,16-20,23-29H2,1-15H3/b35-21+,36-22+/t30-,31+,32-,33-,34-,37-,38-,40-,41-,42+,43-,46-,47-,48+,52-/m0/s1

> <INCHI_KEY>
RZGINPAISLOLMH-SVUXWNEBSA-N

> <FORMULA>
C52H86O15

> <MOLECULAR_WEIGHT>
951.245

> <EXACT_MASS>
950.596672069

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
106.69622986035449

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2E,5S,6S,7R,8R,10S,11S)-7-(acetyloxy)-11-[(2S,4S,6S,8S,10R)-8-[(1S,2E,6S)-1-hydroxy-8-methoxy-2,6-dimethyl-8-oxooct-2-en-1-yl]-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,6,10-trimethyl-8,11-bis({[(2S)-2-methylbutanoyl]oxy})-5-(propanoyloxy)undec-2-enoate

> <ALOGPS_LOGP>
6.07

> <JCHEM_LOGP>
10.218802944666667

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.620233669291764

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4023097930517814

> <JCHEM_POLAR_SURFACE_AREA>
196.48999999999998

> <JCHEM_REFRACTIVITY>
252.62200000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,5S,6S,7R,8R,10S,11S)-7-(acetyloxy)-11-[(2S,4S,6S,8S,10R)-8-[(1S,2E,6S)-1-hydroxy-8-methoxy-2,6-dimethyl-8-oxooct-2-en-1-yl]-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,6,10-trimethyl-8,11-bis({[(2S)-2-methylbutanoyl]oxy})-5-(propanoyloxy)undec-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       0.825   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.715   2.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.485   4.001   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.715   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.825   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.595   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.135   4.001   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.255   5.335   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.025   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.255   8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.715   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.055   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.055   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.565   6.668   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.335   5.335   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.335   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.875   8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.645   9.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.185   9.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.955   8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.185   6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.495   8.002   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.265   6.668   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -11.495   5.335   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -13.805   6.668   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -14.575   5.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.565   9.336   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.485   1.334   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.025   1.334   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.795   0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.025  -1.334   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.105   1.334   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.105  -1.334   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.645  -1.334   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.715  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.485  -1.334   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.825  -0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.595  -1.334   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.825  -2.667   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.595  -4.001   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.135  -4.001   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.825  -5.335   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.595  -6.668   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.825  -8.002   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.715  -5.335   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.135  -1.334   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.905   0.000   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.135   1.334   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.905   2.667   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.595   1.334   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.905  -2.667   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.445  -2.667   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.215  -1.334   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       7.755  -1.334   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       8.525  -2.667   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       8.525   0.000   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.065   0.000   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.215  -4.001   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.445  -5.335   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.215  -6.668   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.755  -6.668   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.445  -8.002   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       6.215  -9.336   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       3.905  -8.002   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       3.135  -9.336   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.066  -4.199   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8   12                                             
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    4                                                       
CONECT   13   11                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   16                                                            
CONECT   28    2   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   28   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43                                                            
CONECT   47   39   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   47   53   67                                                  
CONECT   53   52   54   59                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57                                                            
CONECT   59   53   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65                                                            
CONECT   67   52                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  136    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2E,5S,6S,7R,8R,10S,11S)-7-(acetyloxy)-11-[(2S,4S,6S,8S,10R)-8-[(1S,2E,6S)-1-hydroxy-8-methoxy-2,6-dimethyl-8-oxooct-2-en-1-yl]-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,6,10-trimethyl-8,11-bis({[(2S)-2-methylbutanoyl]oxy})-5-(propanoyloxy)undec-2-enoic acid	Generator

Chemical Formula

C₅₂H₈₆O₁₅

Average Mass

951.2450 Da

Monoisotopic Mass

950.59667 Da

IUPAC Name

methyl (2E,5S,6S,7R,8R,10S,11S)-7-(acetyloxy)-11-[(2S,4S,6S,8S,10R)-8-[(1S,2E,6S)-1-hydroxy-8-methoxy-2,6-dimethyl-8-oxooct-2-en-1-yl]-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,6,10-trimethyl-8,11-bis({[(2S)-2-methylbutanoyl]oxy})-5-(propanoyloxy)undec-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C(=O)O[C@H](C[C@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H]1C[C@H](C)C[C@]2(C[C@H](C)C[C@H](O2)[C@@H](O)C(\C)=C\CC[C@H](C)CC(=O)OC)O1)[C@H](OC(C)=O)[C@@H](C)[C@H](C\C=C(/C)C(=O)OC)OC(=O)CC

InChI Identifier

InChI=1S/C52H86O15/c1-16-33(7)50(58)64-42(48(62-39(13)53)38(12)40(63-44(54)18-3)23-22-36(10)49(57)61-15)27-37(11)47(65-51(59)34(8)17-2)43-25-32(6)29-52(67-43)28-31(5)24-41(66-52)46(56)35(9)21-19-20-30(4)26-45(55)60-14/h21-22,30-34,37-38,40-43,46-48,56H,16-20,23-29H2,1-15H3/b35-21+,36-22+/t30-,31+,32-,33-,34-,37-,38-,40-,41-,42+,43-,46-,47-,48+,52-/m0/s1

InChI Key

RZGINPAISLOLMH-SVUXWNEBSA-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
Didemnum sp.	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Hexacarboxylic acid or derivatives
Terpene glycoside
Fatty alcohol ester
Fatty alcohol
Ketal
Fatty acid methyl ester
Fatty acid ester
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	6.07	ALOGPS
logP	10.22	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	196.49 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	252.62 m³·mol⁻¹	ChemAxon
Polarizability	106.7 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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

163105907

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Didemnaketal B (NP0076443)

MOL for NP0076443 (Didemnaketal B)

3D MOL for NP0076443 (Didemnaketal B)

3D SDF for NP0076443 (Didemnaketal B)

3D-SDF for NP0076443 (Didemnaketal B)

PDB for NP0076443 (Didemnaketal B)

3D PDB for NP0076443 (Didemnaketal B)

SMILES for NP0076443 (Didemnaketal B)

INCHI for NP0076443 (Didemnaketal B)

Structure for NP0076443 (Didemnaketal B)

3D Structure for NP0076443 (Didemnaketal B)