Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011736

Phytochemical name: Androstan-17-one, 3-ethyl-3-hydroxy-, (5alpha)-

Synonymous chemical names:
androstan-17-one-3-ethyl-3-hydroxy, Androstan-17-one, 3-ethyl-3-hydroxy-, (5alpha)-

External chemical identifiers:
CID:CID_14681481, SureChEMBL:SCHEMBL22090606

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Chemical structure information

SMILES:
CCC1(O)CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C

InChI:
InChI=1S/C21H34O2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)19/h14-17,23H,4-13H2,1-3H3/t14-,15-,16-,17-,19-,20-,21?/m0/s1

InChIKey:
SPKGPDRGORWGNP-SISSWOJJSA-N

DeepSMILES:
CCCO)CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6CCC5=O)))))C)))))))))C

Functional groups:
CC(=O)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C1CCC1C3CCCCC3CCC21

Scaffold Graph/Node level:
OC1CCC2C1CCC1C3CCCCC3CCC21

Scaffold Graph level:
CC1CCC2C1CCC1C3CCCCC3CCC21

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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: Androstane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Androstane steroids

NP-Likeness score: 2.325

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Chemical structure download