Summary

IMPPAT Phytochemical identifier: IMPHY004278

Phytochemical name: (1S,5S,8R)-8-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(methoxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one

Synonymous chemical names:
datumetelin

External chemical identifiers:
CID:5316306

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Chemical structure information

SMILES:
COCC1C(=O)O[C@H]2C[C@]1(C)OC[C@H]2C1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)C(=O)C=CC2

InChI:
InChI=1S/C29H40O5/c1-27-13-12-22-18(9-8-17-6-5-7-25(30)29(17,22)3)20(27)10-11-21(27)19-15-33-28(2)14-24(19)34-26(31)23(28)16-32-4/h5,7-8,18-24H,6,9-16H2,1-4H3/t18?,19-,20?,21?,22?,23?,24-,27-,28-,29-/m0/s1

InChIKey:
QSAFWOIVMCIKKR-BXDUPXNDSA-N

DeepSMILES:
COCCC=O)O[C@H]C[C@]6C)OC[C@H]6CCCC[C@]5C)CCCC6CC=C[C@]6C)C=O)C=CC6

Functional groups:
CC(=O)OC, CC=C(C)C, CC=CC(C)=O, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC(O1)C(C1CCC3C4CC=C5CC=CC(=O)C5C4CCC13)CO2

Scaffold Graph/Node level:
OC1CC2CC(O1)C(C1CCC3C1CCC1C3CCC3CCCC(O)C31)CO2

Scaffold Graph level:
CC1CC2CCC(C3CCC4C3CCC3C4CCC4CCCC(C)C43)C(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 2.978

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Chemical structure download