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

C30H48O4 — CID 162930199

IUPAC(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
SMILESCC(C)=CC[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CC3
InChIInChI=1S/C30H48O4/c1-18(2)8-10-23(31)19(3)20-12-16-29(6)22-9-11-24-27(4,21(22)13-17-28(20,29)5)15-14-25(32)30(24,7)26(33)34/h8,19-20,23-25,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,23-,24+,25-,27+,28+,29-,30-/m0/s1
InChIKeyJFMVGBGLSLRDCH-ZFKRRZBWSA-N
MW472.71 g/mol
LogP6.51
Rot. Bonds5

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

(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid (PubChem CID 162930199) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is (3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
PubChem CID162930199
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
SMILESCC(C)=CC[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CC3
InChIInChI=1S/C30H48O4/c1-18(2)8-10-23(31)19(3)20-12-16-29(6)22-9-11-24-27(4,21(22)13-17-28(20,29)5)15-14-25(32)30(24,7)26(33)34/h8,19-20,23-25,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,23-,24+,25-,27+,28+,29-,30-/m0/s1
InChIKeyJFMVGBGLSLRDCH-ZFKRRZBWSA-N
XLogP6.51
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-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

17-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 175886343
3-hydroxy-17-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
CID 74820654
17-(3-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162994818
[(3S,10S,13R,14R,17R)-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 155377117
6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-ene-1,5-diol
CID 163065803
(3S,10S,13R,14R,17R)-17-[(2S,3S,5E)-3-hydroxy-5-hydroxyiminopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155377124
(3S,10S,13R,14R,17R)-17-[(2S,5E)-3-hydroxy-5-hydroxyiminopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155376854
(5R,10S,13R,14R,17R)-17-[(E,2S,3S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 139583436
(3S,10S,13R,14R,17R)-3-hydroxy-17-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 91472046
(3S,5R,10S,13R,14R,17R)-17-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102507972
(3R,5R,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124903226
(14R)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71196171

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?
The IUPAC name of (3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid (CID 162930199) is (3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid.
What is the SMILES notation for (3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?
The canonical SMILES for (3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid is CC(C)=CC[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CC3.
What is the InChIKey of (3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?
The InChIKey is JFMVGBGLSLRDCH-ZFKRRZBWSA-N. The full InChI is InChI=1S/C30H48O4/c1-18(2)8-10-23(31)19(3)20-12-16-29(6)22-9-11-24-27(4,21(22)13-17-28(20,29)5)15-14-25(32)30(24,7)26(33)34/h8,19-20,23-25,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,23-,24+,25-,27+,28+,29-,30-/m0/s1.
What are the key properties of (3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?
(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid has a molecular weight of 472.71 g/mol, XLogP of 6.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid is sourced from PubChem (CID 162930199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).