(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol

C21H34O — CID 154260576

IUPAC(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol
SMILESCC[C@H]1CC[C@H]2[C@@H]3CCC4=C(O)CCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H34O/c1-4-14-7-9-16-15-8-10-18-19(22)6-5-12-21(18,3)17(15)11-13-20(14,16)2/h14-17,22H,4-13H2,1-3H3/t14-,15-,16-,17-,20+,21+/m0/s1
InChIKeyYHOQXKRCTCUIBK-OPLYSGQSSA-N
MW302.50 g/mol
LogP6.25
Rot. Bonds1

About (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol

(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol (PubChem CID 154260576) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol
PubChem CID154260576
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol
SMILESCC[C@H]1CC[C@H]2[C@@H]3CCC4=C(O)CCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H34O/c1-4-14-7-9-16-15-8-10-18-19(22)6-5-12-21(18,3)17(15)11-13-20(14,16)2/h14-17,22H,4-13H2,1-3H3/t14-,15-,16-,17-,20+,21+/m0/s1
InChIKeyYHOQXKRCTCUIBK-OPLYSGQSSA-N
XLogP6.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol with MolForge

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Related Compounds

(3R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 154299677
(8S,9S,10R,13R,14S,17R)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 139607766
(8S,9S,10R,13R,14S,17S)-17-ethyl-5-hydroxy-10,13-dimethyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one
CID 66920684
(10R,13R,17S)-17-ethyl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 162357955
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2-methylidene-1,3,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 18608023
[3-ethyl-3a-methyl-6-(3-methylbut-3-enyl)-7-methylidene-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]phosphane
CID 144867285
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22850613
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydrate
CID 174872593
(3S,8S,9S,10R,13R,14S,17S)-17-ethyl-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 151315682
(3R,5S,8S,9R,10S,13R,14R,17R)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125027754
ethane;17-ethyl-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 145177952
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 57274576

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol?
The IUPAC name of (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol (CID 154260576) is (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol.
What is the SMILES notation for (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol?
The canonical SMILES for (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol is CC[C@H]1CC[C@H]2[C@@H]3CCC4=C(O)CCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol?
The InChIKey is YHOQXKRCTCUIBK-OPLYSGQSSA-N. The full InChI is InChI=1S/C21H34O/c1-4-14-7-9-16-15-8-10-18-19(22)6-5-12-21(18,3)17(15)11-13-20(14,16)2/h14-17,22H,4-13H2,1-3H3/t14-,15-,16-,17-,20+,21+/m0/s1.
What are the key properties of (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol?
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol has a molecular weight of 302.50 g/mol, XLogP of 6.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol is sourced from PubChem (CID 154260576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).