(13S)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

C22H30O2 — CID 91275841

IUPAC(13S)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
SMILESCCc1cc2c(cc1O)CCC1C2CC[C@]2(C)C(=CCO)CCC12
InChIInChI=1S/C22H30O2/c1-3-14-12-19-15(13-21(14)24)4-6-18-17(19)8-10-22(2)16(9-11-23)5-7-20(18)22/h9,12-13,17-18,20,23-24H,3-8,10-11H2,1-2H3/t17?,18?,20?,22-/m1/s1
InChIKeyULWPFRRVBLSYOS-DRLNFHGXSA-N
MW326.48 g/mol
LogP4.73
Rot. Bonds2

About (13S)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

(13S)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 91275841) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (13S)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(13S)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
PubChem CID91275841
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(13S)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
SMILESCCc1cc2c(cc1O)CCC1C2CC[C@]2(C)C(=CCO)CCC12
InChIInChI=1S/C22H30O2/c1-3-14-12-19-15(13-21(14)24)4-6-18-17(19)8-10-22(2)16(9-11-23)5-7-20(18)22/h9,12-13,17-18,20,23-24H,3-8,10-11H2,1-2H3/t17?,18?,20?,22-/m1/s1
InChIKeyULWPFRRVBLSYOS-DRLNFHGXSA-N
XLogP4.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.73
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

(13S,17E)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 58636481
(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
(17E)-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 66959776
(2E)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]propanenitrile
CID 11163473
(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
(13S,17Z)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 59958317
(2Z)-2-[(8S,9S,13S,14S)-2-ethyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile
CID 58636516
(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
(13R,17R)-17-(2,2-difluoroethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 58972069
2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethanol
CID 66959715
(8S,9S,13S,14S,17S)-2-ethyl-13-methyl-17-(methylsulfonylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 46197020
(4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-9-prop-2-enyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
CID 11609517

Frequently Asked Questions

What is the IUPAC name of (13S)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (13S)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 91275841) is (13S)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (13S)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (13S)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is CCc1cc2c(cc1O)CCC1C2CC[C@]2(C)C(=CCO)CCC12.
What is the InChIKey of (13S)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is ULWPFRRVBLSYOS-DRLNFHGXSA-N. The full InChI is InChI=1S/C22H30O2/c1-3-14-12-19-15(13-21(14)24)4-6-18-17(19)8-10-22(2)16(9-11-23)5-7-20(18)22/h9,12-13,17-18,20,23-24H,3-8,10-11H2,1-2H3/t17?,18?,20?,22-/m1/s1.
What are the key properties of (13S)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
(13S)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 326.48 g/mol, XLogP of 4.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 91275841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).