(6R,13S,17Z)-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol

C20H26O2 — CID 59958339

IUPAC(6R,13S,17Z)-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol
SMILESC/C=C1/CCC2C3C[C@@H](O)c4cc(O)ccc4C3CC[C@]12C
InChIInChI=1S/C20H26O2/c1-3-12-4-7-18-16-11-19(22)17-10-13(21)5-6-14(17)15(16)8-9-20(12,18)2/h3,5-6,10,15-16,18-19,21-22H,4,7-9,11H2,1-2H3/b12-3-/t15?,16?,18?,19-,20-/m1/s1
InChIKeyXPUMFDQASBQWRB-XIYXTWTLSA-N
MW298.43 g/mol
LogP4.69
Rot. Bonds

About (6R,13S,17Z)-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol

(6R,13S,17Z)-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol (PubChem CID 59958339) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (6R,13S,17Z)-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol.

Molecular Properties

Compound Name(6R,13S,17Z)-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol
PubChem CID59958339
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(6R,13S,17Z)-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol
SMILESC/C=C1/CCC2C3C[C@@H](O)c4cc(O)ccc4C3CC[C@]12C
InChIInChI=1S/C20H26O2/c1-3-12-4-7-18-16-11-19(22)17-10-13(21)5-6-14(17)15(16)8-9-20(12,18)2/h3,5-6,10,15-16,18-19,21-22H,4,7-9,11H2,1-2H3/b12-3-/t15?,16?,18?,19-,20-/m1/s1
InChIKeyXPUMFDQASBQWRB-XIYXTWTLSA-N
XLogP4.69
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol
CID 18315266
(6S,8S,9S,13S,14S)-17-(difluoromethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol
CID 67651121
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 622994
(13S,17Z)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 59958317
(8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 53325737
(17E)-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 66959776
(13S)-17-ethylidene-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 91039196
(8S,9S,13S,14S)-2-ethyl-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 69274004
3-hydroxy-6,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane
CID 143906778
[(6S,8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
CID 102187598
(8R,9S,13S,14S)-6-ethylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 90755801
(8S,9S,13S,14S)-2-ethoxy-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 68904145

Frequently Asked Questions

What is the IUPAC name of (6R,13S,17Z)-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol?
The IUPAC name of (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) is (6R,13S,17Z)-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol.
What is the SMILES notation for (6R,13S,17Z)-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol?
The canonical SMILES for (6R,13S,17Z)-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol is C/C=C1/CCC2C3C[C@@H](O)c4cc(O)ccc4C3CC[C@]12C.
What is the InChIKey of (6R,13S,17Z)-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol?
The InChIKey is XPUMFDQASBQWRB-XIYXTWTLSA-N. The full InChI is InChI=1S/C20H26O2/c1-3-12-4-7-18-16-11-19(22)17-10-13(21)5-6-14(17)15(16)8-9-20(12,18)2/h3,5-6,10,15-16,18-19,21-22H,4,7-9,11H2,1-2H3/b12-3-/t15?,16?,18?,19-,20-/m1/s1.
What are the key properties of (6R,13S,17Z)-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol?
(6R,13S,17Z)-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol has a molecular weight of 298.43 g/mol, XLogP of 4.69, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,13S,17Z)-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol is sourced from PubChem (CID 59958339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).