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

C19H30O2 — CID 172679291

IUPAC(5R,8S,9S,10R,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CCCC[C@]3(C(=O)O)[C@H]1CC2
InChIInChI=1S/C19H30O2/c1-18-10-4-6-15(18)14-8-7-13-5-2-3-11-19(13,17(20)21)16(14)9-12-18/h13-16H,2-12H2,1H3,(H,20,21)/t13-,14+,15+,16+,18+,19-/m1/s1
InChIKeyAEFZKDIJCCBNHS-JAOLZEGWSA-N
MW290.45 g/mol
LogP4.87
Rot. Bonds1

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

(5R,8S,9S,10R,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid (PubChem CID 172679291) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (5R,8S,9S,10R,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid.

Molecular Properties

Compound Name(5R,8S,9S,10R,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
PubChem CID172679291
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(5R,8S,9S,10R,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CCCC[C@]3(C(=O)O)[C@H]1CC2
InChIInChI=1S/C19H30O2/c1-18-10-4-6-15(18)14-8-7-13-5-2-3-11-19(13,17(20)21)16(14)9-12-18/h13-16H,2-12H2,1H3,(H,20,21)/t13-,14+,15+,16+,18+,19-/m1/s1
InChIKeyAEFZKDIJCCBNHS-JAOLZEGWSA-N
XLogP4.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Related Compounds

(5S,8R,9R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 124896388
(8S,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57064082
(5R,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 638018
(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452996
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154342396
(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;molecular hydrogen
CID 174862929
10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;methane
CID 159071348
benzoic acid;(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 174789546
(3S,4R)-3-hydroxy-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4-carboxylic acid
CID 146035865
(8S,9S,10R,13S,14S,17R)-13-methyl-16-oxo-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid
CID 148549265
1-[(8S,9S,10S,13S,14S)-10,13-dimethyl-1-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]piperidine
CID 70571408
2-[(3aR,5aS,6R,7R,9aS,9bR)-6-(carboxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
CID 7054938

Frequently Asked Questions

What is the IUPAC name of (5R,8S,9S,10R,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid?
The IUPAC name of (5R,8S,9S,10R,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid (CID 172679291) is (5R,8S,9S,10R,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid.
What is the SMILES notation for (5R,8S,9S,10R,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid?
The canonical SMILES for (5R,8S,9S,10R,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid is C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CCCC[C@]3(C(=O)O)[C@H]1CC2.
What is the InChIKey of (5R,8S,9S,10R,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid?
The InChIKey is AEFZKDIJCCBNHS-JAOLZEGWSA-N. The full InChI is InChI=1S/C19H30O2/c1-18-10-4-6-15(18)14-8-7-13-5-2-3-11-19(13,17(20)21)16(14)9-12-18/h13-16H,2-12H2,1H3,(H,20,21)/t13-,14+,15+,16+,18+,19-/m1/s1.
What are the key properties of (5R,8S,9S,10R,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid?
(5R,8S,9S,10R,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid has a molecular weight of 290.45 g/mol, XLogP of 4.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9S,10R,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid is sourced from PubChem (CID 172679291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).