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

C23H34O4 — CID 70088137

IUPAC(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,2-dicarboxylic acid
SMILESCC[C@H]1CC[C@H]2[C@@H]3CCC4=CCC(C(=O)O)C(C(=O)O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H34O4/c1-4-13-7-10-17-15-8-5-14-6-9-16(20(24)25)19(21(26)27)23(14,3)18(15)11-12-22(13,17)2/h6,13,15-19H,4-5,7-12H2,1-3H3,(H,24,25)(H,26,27)/t13-,15-,16?,17-,18-,19?,22+,23-/m0/s1
InChIKeyPOLGOYGYJFSDEX-NCMDABPZSA-N
MW374.52 g/mol
LogP4.99
Rot. Bonds3

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

(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,2-dicarboxylic acid (PubChem CID 70088137) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is (8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,2-dicarboxylic acid
PubChem CID70088137
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,2-dicarboxylic acid
SMILESCC[C@H]1CC[C@H]2[C@@H]3CCC4=CCC(C(=O)O)C(C(=O)O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H34O4/c1-4-13-7-10-17-15-8-5-14-6-9-16(20(24)25)19(21(26)27)23(14,3)18(15)11-12-22(13,17)2/h6,13,15-19H,4-5,7-12H2,1-3H3,(H,24,25)(H,26,27)/t13-,15-,16?,17-,18-,19?,22+,23-/m0/s1
InChIKeyPOLGOYGYJFSDEX-NCMDABPZSA-N
XLogP4.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1-carboxylic acid
CID 123846251
(8S,9S,10R,13R,14S,17S)-17-ethyl-1,2,2-trihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90730383
(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
(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,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
(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
(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)-1-chloro-17-ethyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene
CID 70612295
(8S,9S,10R,13R,14S,17S)-2-chloro-17-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70563231
(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
(3S,8S,9S,10R,13R,14S,17S)-3-(3-chloropropoxy)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 154368669
(3S,8S,9S,10R,13R,14S,17S)-3-(aziridin-1-yl)-17-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 87550325

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,2-dicarboxylic acid?
The IUPAC name of (8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,2-dicarboxylic acid (CID 70088137) is (8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,2-dicarboxylic acid.
What is the SMILES notation for (8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,2-dicarboxylic acid?
The canonical SMILES for (8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,2-dicarboxylic acid is CC[C@H]1CC[C@H]2[C@@H]3CCC4=CCC(C(=O)O)C(C(=O)O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,2-dicarboxylic acid?
The InChIKey is POLGOYGYJFSDEX-NCMDABPZSA-N. The full InChI is InChI=1S/C23H34O4/c1-4-13-7-10-17-15-8-5-14-6-9-16(20(24)25)19(21(26)27)23(14,3)18(15)11-12-22(13,17)2/h6,13,15-19H,4-5,7-12H2,1-3H3,(H,24,25)(H,26,27)/t13-,15-,16?,17-,18-,19?,22+,23-/m0/s1.
What are the key properties of (8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,2-dicarboxylic acid?
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,2-dicarboxylic acid has a molecular weight of 374.52 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,2-dicarboxylic acid is sourced from PubChem (CID 70088137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).