(3S,4S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid

C29H46O3 — CID 138319352

IUPAC(3S,4S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
SMILESC=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C(=O)O)[C@@H]1CC3
InChIInChI=1S/C29H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-20-9-10-24-26(27(31)32)25(30)14-16-29(24,6)23(20)13-15-28(21,22)5/h18-19,21-22,24-26,30H,1,7-16H2,2-6H3,(H,31,32)/t18-,19+,21+,22-,24-,25-,26-,28+,29+/m0/s1
InChIKeyGMNDCAIERWSPRH-UFZWJVBJSA-N
MW442.68 g/mol
LogP7.01
Rot. Bonds6

About (3S,4S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid

(3S,4S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid (PubChem CID 138319352) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is (3S,4S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
PubChem CID138319352
Molecular FormulaC29H46O3
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Name(3S,4S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
SMILESC=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C(=O)O)[C@@H]1CC3
InChIInChI=1S/C29H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-20-9-10-24-26(27(31)32)25(30)14-16-29(24,6)23(20)13-15-28(21,22)5/h18-19,21-22,24-26,30H,1,7-16H2,2-6H3,(H,31,32)/t18-,19+,21+,22-,24-,25-,26-,28+,29+/m0/s1
InChIKeyGMNDCAIERWSPRH-UFZWJVBJSA-N
XLogP7.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,4S,5S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162844910
(10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-5-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 68987154
4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 534942
(10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-4-(2-methylpropyl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54142025
(3R,4R,5R,10S,13R,14S,17S)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162985836
(10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-propyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91362881
(10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 90886891
(3S,4S,5R,10R,11R,13S,14S,17R)-3,11-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
CID 124903725
(3S,4R,5R,10R,11R,13S,14S,17R)-3,11-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
CID 124903726
(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid
CID 22298938
(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142158673
(3S,5S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 69036264

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?
The IUPAC name of (3S,4S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid (CID 138319352) is (3S,4S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid.
What is the SMILES notation for (3S,4S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?
The canonical SMILES for (3S,4S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid is C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C(=O)O)[C@@H]1CC3.
What is the InChIKey of (3S,4S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?
The InChIKey is GMNDCAIERWSPRH-UFZWJVBJSA-N. The full InChI is InChI=1S/C29H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-20-9-10-24-26(27(31)32)25(30)14-16-29(24,6)23(20)13-15-28(21,22)5/h18-19,21-22,24-26,30H,1,7-16H2,2-6H3,(H,31,32)/t18-,19+,21+,22-,24-,25-,26-,28+,29+/m0/s1.
What are the key properties of (3S,4S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?
(3S,4S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid has a molecular weight of 442.68 g/mol, XLogP of 7.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid is sourced from PubChem (CID 138319352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).