(3S,5S,8S,9S,10S,13S,14S,17Z)-17-ethylidene-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one

C22H34O2 — CID 142332574

IUPAC(3S,5S,8S,9S,10S,13S,14S,17Z)-17-ethylidene-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one
SMILESC/C=C1/CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C22H34O2/c1-5-14-7-9-17-16-8-6-15-12-20(2,24)10-11-21(15,3)19(16)18(23)13-22(14,17)4/h5,15-17,19,24H,6-13H2,1-4H3/b14-5-/t15-,16-,17-,19+,20-,21-,22+/m0/s1
InChIKeyHCAKILZCHUFOIB-HARROSNGSA-N
MW330.51 g/mol
LogP4.91
Rot. Bonds

About (3S,5S,8S,9S,10S,13S,14S,17Z)-17-ethylidene-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one

(3S,5S,8S,9S,10S,13S,14S,17Z)-17-ethylidene-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one (PubChem CID 142332574) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is (3S,5S,8S,9S,10S,13S,14S,17Z)-17-ethylidene-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(3S,5S,8S,9S,10S,13S,14S,17Z)-17-ethylidene-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one
PubChem CID142332574
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name(3S,5S,8S,9S,10S,13S,14S,17Z)-17-ethylidene-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one
SMILESC/C=C1/CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C22H34O2/c1-5-14-7-9-17-16-8-6-15-12-20(2,24)10-11-21(15,3)19(16)18(23)13-22(14,17)4/h5,15-17,19,24H,6-13H2,1-4H3/b14-5-/t15-,16-,17-,19+,20-,21-,22+/m0/s1
InChIKeyHCAKILZCHUFOIB-HARROSNGSA-N
XLogP4.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,5S,8S,9S,10S,13S,14S,17Z)-17-ethylidene-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one with MolForge

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Related Compounds

(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 118574687
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 154266224
(2S,3S,5S,8S,9S,10S,13S,14S,17Z)-2-ethoxy-17-ethylidene-10,13-dimethyl-3-sulfanyloxy-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 130358756
(5S,8S,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 123544460
(3R,5R,8S,9S,10R,13S,14S,17Z)-17-ethylidene-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 122452673
(3R,5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 91746460
(3R,5R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 6432686
(3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 59006266
(3R,5S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134179920
(3S,5R,8S,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 162152159
[(3S,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-11,17-dioxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915281

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8S,9S,10S,13S,14S,17Z)-17-ethylidene-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one?
The IUPAC name of (3S,5S,8S,9S,10S,13S,14S,17Z)-17-ethylidene-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one (CID 142332574) is (3S,5S,8S,9S,10S,13S,14S,17Z)-17-ethylidene-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (3S,5S,8S,9S,10S,13S,14S,17Z)-17-ethylidene-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one?
The canonical SMILES for (3S,5S,8S,9S,10S,13S,14S,17Z)-17-ethylidene-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one is C/C=C1/CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C.
What is the InChIKey of (3S,5S,8S,9S,10S,13S,14S,17Z)-17-ethylidene-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one?
The InChIKey is HCAKILZCHUFOIB-HARROSNGSA-N. The full InChI is InChI=1S/C22H34O2/c1-5-14-7-9-17-16-8-6-15-12-20(2,24)10-11-21(15,3)19(16)18(23)13-22(14,17)4/h5,15-17,19,24H,6-13H2,1-4H3/b14-5-/t15-,16-,17-,19+,20-,21-,22+/m0/s1.
What are the key properties of (3S,5S,8S,9S,10S,13S,14S,17Z)-17-ethylidene-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one?
(3S,5S,8S,9S,10S,13S,14S,17Z)-17-ethylidene-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 330.51 g/mol, XLogP of 4.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8S,9S,10S,13S,14S,17Z)-17-ethylidene-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 142332574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).