(13S,17Z)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol

C20H24O — CID 59958329

IUPAC(13S,17Z)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol
SMILESC/C=C1/CCC2C3=CCc4cc(O)ccc4C3CC[C@]12C
InChIInChI=1S/C20H24O/c1-3-14-5-9-19-18-7-4-13-12-15(21)6-8-16(13)17(18)10-11-20(14,19)2/h3,6-8,12,17,19,21H,4-5,9-11H2,1-2H3/b14-3-/t17?,19?,20-/m1/s1
InChIKeyTVYRZFXVFKIAKY-WYEDJUNASA-N
MW280.41 g/mol
LogP5.11
Rot. Bonds

About (13S,17Z)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol

(13S,17Z)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 59958329) has the molecular formula C20H24O and a molecular weight of 280.41 g/mol. Its IUPAC name is (13S,17Z)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(13S,17Z)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol
PubChem CID59958329
Molecular FormulaC20H24O
Molecular Weight280.41 g/mol
Exact Mass280.18
IUPAC Name(13S,17Z)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol
SMILESC/C=C1/CCC2C3=CCc4cc(O)ccc4C3CC[C@]12C
InChIInChI=1S/C20H24O/c1-3-14-5-9-19-18-7-4-13-12-15(21)6-8-16(13)17(18)10-11-20(14,19)2/h3,6-8,12,17,19,21H,4-5,9-11H2,1-2H3/b14-3-/t17?,19?,20-/m1/s1
InChIKeyTVYRZFXVFKIAKY-WYEDJUNASA-N
XLogP5.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.41
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(9S,13S,14S)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 54336672
(17Z)-17-butylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 22958151
(9S,13S,14S,16R,17R)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 11346702
bis((9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one);bis((8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one)
CID 173299598
(9S,13S,14S)-17-but-2-ynyl-13-methyl-6,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol
CID 91371013
17-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 22950899
13-methyl-17-pent-1-en-2-yl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol
CID 18459206
(6R,13S,17Z)-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol
CID 59958339
(3Z,3aS,9bR)-3-ethylidene-7-methoxy-3a-methyl-2,4,5,9b-tetrahydro-1H-cyclopenta[a]naphthalene
CID 10999207
3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 91744374
(9S,13S,14S,17R)-3-methoxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 22789968
(13S)-16-bromo-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;cis-(1R,2R)-3,3,4-trimethylcyclopentane-1,2-diol;(13S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(5R)-5-hydroxy-2,2,3-trimethylcyclopentan-1-one;(13S,16R,17R)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 158556570

Frequently Asked Questions

What is the IUPAC name of (13S,17Z)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (13S,17Z)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 59958329) is (13S,17Z)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (13S,17Z)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (13S,17Z)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol is C/C=C1/CCC2C3=CCc4cc(O)ccc4C3CC[C@]12C.
What is the InChIKey of (13S,17Z)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is TVYRZFXVFKIAKY-WYEDJUNASA-N. The full InChI is InChI=1S/C20H24O/c1-3-14-5-9-19-18-7-4-13-12-15(21)6-8-16(13)17(18)10-11-20(14,19)2/h3,6-8,12,17,19,21H,4-5,9-11H2,1-2H3/b14-3-/t17?,19?,20-/m1/s1.
What are the key properties of (13S,17Z)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol?
(13S,17Z)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 280.41 g/mol, XLogP of 5.11, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17Z)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 59958329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).