3-[(4R)-4-[(3R,6R,7R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzoic acid

C32H48O4 — CID 130378775

IUPAC3-[(4R)-4-[(3R,6R,7R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzoic acid
SMILESC[C@H]1C(O)C2C(CCC3(C)C2CC[C@@H]3[C@H](C)CCCc2cccc(C(=O)O)c2)C2(C)CC[C@@H](O)CC12
InChIInChI=1S/C32H48O4/c1-19(7-5-8-21-9-6-10-22(17-21)30(35)36)24-11-12-25-28-26(14-16-31(24,25)3)32(4)15-13-23(33)18-27(32)20(2)29(28)34/h6,9-10,17,19-20,23-29,33-34H,5,7-8,11-16,18H2,1-4H3,(H,35,36)/t19-,20-,23-,24-,25?,26?,27?,28?,29?,31?,32?/m1/s1
InChIKeyVOJYWCAOIJHMAV-MADIYKQUSA-N
MW496.73 g/mol
LogP6.58
Rot. Bonds6

About 3-[(4R)-4-[(3R,6R,7R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzoic acid

3-[(4R)-4-[(3R,6R,7R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzoic acid (PubChem CID 130378775) has the molecular formula C32H48O4 and a molecular weight of 496.73 g/mol. Its IUPAC name is 3-[(4R)-4-[(3R,6R,7R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzoic acid.

Molecular Properties

Compound Name3-[(4R)-4-[(3R,6R,7R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzoic acid
PubChem CID130378775
Molecular FormulaC32H48O4
Molecular Weight496.73 g/mol
Exact Mass496.36
IUPAC Name3-[(4R)-4-[(3R,6R,7R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzoic acid
SMILESC[C@H]1C(O)C2C(CCC3(C)C2CC[C@@H]3[C@H](C)CCCc2cccc(C(=O)O)c2)C2(C)CC[C@@H](O)CC12
InChIInChI=1S/C32H48O4/c1-19(7-5-8-21-9-6-10-22(17-21)30(35)36)24-11-12-25-28-26(14-16-31(24,25)3)32(4)15-13-23(33)18-27(32)20(2)29(28)34/h6,9-10,17,19-20,23-29,33-34H,5,7-8,11-16,18H2,1-4H3,(H,35,36)/t19-,20-,23-,24-,25?,26?,27?,28?,29?,31?,32?/m1/s1
InChIKeyVOJYWCAOIJHMAV-MADIYKQUSA-N
XLogP6.58
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[(4R)-4-[(3R,6R,7R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzoic acid with MolForge

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Related Compounds

4-[(3R,5S,6R,7S,10S,13R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 10092772
2-[4-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]phenyl]propanoic acid
CID 130352741
methyl (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11729485
3-[(E,3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-1-enyl]benzoic acid
CID 147324746
3-[[[(4S)-4-carboxy-4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoyl]amino]methyl]benzoic acid
CID 46837787
(2R,4R)-4-[(3R,6R,7R,10S,13R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanal
CID 25003146
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 3-phenylpropanoate
CID 146685153
(6R)-6-[(3R,5S,6R,7R,10S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 118549200
(4R)-4-[(3R,5S,7S,8S,9S,10R,13R,14S,17R)-6-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 67908262
(3R)-3-[(3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 118701766
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[2-(3-chlorophenyl)ethylsulfonyl]carbamate
CID 122592921
(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 20849047

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-[(3R,6R,7R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzoic acid?
The IUPAC name of 3-[(4R)-4-[(3R,6R,7R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzoic acid (CID 130378775) is 3-[(4R)-4-[(3R,6R,7R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzoic acid.
What is the SMILES notation for 3-[(4R)-4-[(3R,6R,7R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzoic acid?
The canonical SMILES for 3-[(4R)-4-[(3R,6R,7R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzoic acid is C[C@H]1C(O)C2C(CCC3(C)C2CC[C@@H]3[C@H](C)CCCc2cccc(C(=O)O)c2)C2(C)CC[C@@H](O)CC12.
What is the InChIKey of 3-[(4R)-4-[(3R,6R,7R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzoic acid?
The InChIKey is VOJYWCAOIJHMAV-MADIYKQUSA-N. The full InChI is InChI=1S/C32H48O4/c1-19(7-5-8-21-9-6-10-22(17-21)30(35)36)24-11-12-25-28-26(14-16-31(24,25)3)32(4)15-13-23(33)18-27(32)20(2)29(28)34/h6,9-10,17,19-20,23-29,33-34H,5,7-8,11-16,18H2,1-4H3,(H,35,36)/t19-,20-,23-,24-,25?,26?,27?,28?,29?,31?,32?/m1/s1.
What are the key properties of 3-[(4R)-4-[(3R,6R,7R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzoic acid?
3-[(4R)-4-[(3R,6R,7R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzoic acid has a molecular weight of 496.73 g/mol, XLogP of 6.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4-[(3R,6R,7R,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzoic acid is sourced from PubChem (CID 130378775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).