(13R)-2,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid

C21H28O2 — CID 71098820

IUPAC(13R)-2,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCc1cc2c(cc1C(=O)O)CCC1C2CC[C@]2(C)C(C)CCC12
InChIInChI=1S/C21H28O2/c1-12-10-18-14(11-17(12)20(22)23)5-6-16-15(18)8-9-21(3)13(2)4-7-19(16)21/h10-11,13,15-16,19H,4-9H2,1-3H3,(H,22,23)/t13?,15?,16?,19?,21-/m1/s1
InChIKeyUZTDQKJRIFAHRL-OKOJWHJISA-N
MW312.45 g/mol
LogP5.19
Rot. Bonds1

About (13R)-2,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid

(13R)-2,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 71098820) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (13R)-2,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

Compound Name(13R)-2,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
PubChem CID71098820
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(13R)-2,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCc1cc2c(cc1C(=O)O)CCC1C2CC[C@]2(C)C(C)CCC12
InChIInChI=1S/C21H28O2/c1-12-10-18-14(11-17(12)20(22)23)5-6-16-15(18)8-9-21(3)13(2)4-7-19(16)21/h10-11,13,15-16,19H,4-9H2,1-3H3,(H,22,23)/t13?,15?,16?,19?,21-/m1/s1
InChIKeyUZTDQKJRIFAHRL-OKOJWHJISA-N
XLogP5.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (13R)-2,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S,9S,13R,14S)-2-ethoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 91311386
(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 59630580
(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol
CID 11761880
13,17-dimethyl-2-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 142803007
1-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone
CID 11130838
2-[(13R)-13,17-dimethyl-2-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetaldehyde
CID 143730690
(8S,9S,13S,14S)-2-butanoyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 67803168
[(8S,9R,13S,14S,17R)-2-acetyl-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124843773
acetic acid;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158530007
1-amino-6-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 55272682
[(8R,9S,13S,14S,17S)-2-(1,1-difluoroethyl)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11257446
2-ethoxy-13,17-dimethyl-3-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 143022967

Frequently Asked Questions

What is the IUPAC name of (13R)-2,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The IUPAC name of (13R)-2,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid (CID 71098820) is (13R)-2,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid.
What is the SMILES notation for (13R)-2,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The canonical SMILES for (13R)-2,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid is Cc1cc2c(cc1C(=O)O)CCC1C2CC[C@]2(C)C(C)CCC12.
What is the InChIKey of (13R)-2,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The InChIKey is UZTDQKJRIFAHRL-OKOJWHJISA-N. The full InChI is InChI=1S/C21H28O2/c1-12-10-18-14(11-17(12)20(22)23)5-6-16-15(18)8-9-21(3)13(2)4-7-19(16)21/h10-11,13,15-16,19H,4-9H2,1-3H3,(H,22,23)/t13?,15?,16?,19?,21-/m1/s1.
What are the key properties of (13R)-2,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
(13R)-2,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 312.45 g/mol, XLogP of 5.19, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-2,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 71098820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).