(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid

C20H32O2 — CID 70568002

IUPAC(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
SMILESC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2C(=O)O)CCC4[C@@]3(CCCC4)C
InChIInChI=1S/C20H32O2/c1-19-11-4-3-5-13(19)6-7-14-15-8-9-17(18(21)22)20(15,2)12-10-16(14)19/h13-17H,3-12H2,1-2H3,(H,21,22)/t13?,14-,15-,16-,17-,19-,20-/m0/s1
InChIKeyPBXJGQQGODZSQR-GGDXPVKSSA-N
MW304.50 g/mol
LogP6.40
Rot. Bonds1

About (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid

(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 70568002) has the molecular formula C20H32O2 and a molecular weight of 304.50 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
PubChem CID70568002
Molecular FormulaC20H32O2
Molecular Weight304.50 g/mol
Exact Mass304.24
IUPAC Name(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
SMILESC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2C(=O)O)CCC4[C@@]3(CCCC4)C
InChIInChI=1S/C20H32O2/c1-19-11-4-3-5-13(19)6-7-14-15-8-9-17(18(21)22)20(15,2)12-10-16(14)19/h13-17H,3-12H2,1-2H3,(H,21,22)/t13?,14-,15-,16-,17-,19-,20-/m0/s1
InChIKeyPBXJGQQGODZSQR-GGDXPVKSSA-N
XLogP6.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity472

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.50
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid with MolForge

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Related Compounds

Cholic Acid
CID 221493
Ursodeoxycholic Acid
CID 31401
Deoxycholic Acid
CID 222528
Dehydrocholic Acid
CID 6674
Lithocholic Acid
CID 9903
Chenodeoxycholic Acid
CID 10133
Mestanolone
CID 10633
Ganaxolone
CID 6918305
Obeticholic Acid
CID 447715
Isosteviol
CID 99514
Cholate
CID 5460314
Sodium Deoxycholate
CID 23668196

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?
The IUPAC name of (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid (CID 70568002) is (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid.
What is the SMILES notation for (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?
The canonical SMILES for (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid is C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2C(=O)O)CCC4[C@@]3(CCCC4)C.
What is the InChIKey of (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?
The InChIKey is PBXJGQQGODZSQR-GGDXPVKSSA-N. The full InChI is InChI=1S/C20H32O2/c1-19-11-4-3-5-13(19)6-7-14-15-8-9-17(18(21)22)20(15,2)12-10-16(14)19/h13-17H,3-12H2,1-2H3,(H,21,22)/t13?,14-,15-,16-,17-,19-,20-/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid?
(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 304.50 g/mol, XLogP of 6.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 70568002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).