(4R)-4-[(7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dibenzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

C38H46O7 — CID 123897968

IUPAC(4R)-4-[(7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dibenzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)c4ccccc4)CC4CC(=O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)c3ccccc3)[C@]12C
InChIInChI=1S/C38H46O7/c1-23(14-17-33(40)41)28-15-16-29-34-30(22-32(38(28,29)3)45-36(43)25-12-8-5-9-13-25)37(2)19-18-27(39)20-26(37)21-31(34)44-35(42)24-10-6-4-7-11-24/h4-13,23,26,28-32,34H,14-22H2,1-3H3,(H,40,41)/t23-,26?,28-,29+,30+,31-,32+,34+,37+,38-/m1/s1
InChIKeyVUTJUBZRWNIPHP-IMCADOHGSA-N
MW614.78 g/mol
LogP7.39
Rot. Bonds8

About (4R)-4-[(7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dibenzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dibenzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 123897968) has the molecular formula C38H46O7 and a molecular weight of 614.78 g/mol. Its IUPAC name is (4R)-4-[(7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dibenzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dibenzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID123897968
Molecular FormulaC38H46O7
Molecular Weight614.78 g/mol
Exact Mass614.32
IUPAC Name(4R)-4-[(7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dibenzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)c4ccccc4)CC4CC(=O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)c3ccccc3)[C@]12C
InChIInChI=1S/C38H46O7/c1-23(14-17-33(40)41)28-15-16-29-34-30(22-32(38(28,29)3)45-36(43)25-12-8-5-9-13-25)37(2)19-18-27(39)20-26(37)21-31(34)44-35(42)24-10-6-4-7-11-24/h4-13,23,26,28-32,34H,14-22H2,1-3H3,(H,40,41)/t23-,26?,28-,29+,30+,31-,32+,34+,37+,38-/m1/s1
InChIKeyVUTJUBZRWNIPHP-IMCADOHGSA-N
XLogP7.39
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.78
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R)-4-[(7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dibenzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic 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

[(5R,10S,12S,13R)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-(oxan-2-yloxy)-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate
CID 157225974
[17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-(oxan-2-yloxy)-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate
CID 75991943
methyl 4-(7,12-diacetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 622803
(4S)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 71749676
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-phenylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 102100306
(4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-10,13-dimethyl-3-oxo-7-sulfonatooxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 23259490
[(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-(2,2-dimethylpropanoyloxy)-6-methylheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
CID 11814075
methyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 11785491
methyl (4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3-oxo-7,12-bis(trimethylsilyloxy)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 22295499
(4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-3-hydroxy-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 101183557
(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-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 95371723
(4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-7-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155645115

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dibenzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dibenzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 123897968) is (4R)-4-[(7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dibenzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dibenzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dibenzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)c4ccccc4)CC4CC(=O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)c3ccccc3)[C@]12C.
What is the InChIKey of (4R)-4-[(7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dibenzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is VUTJUBZRWNIPHP-IMCADOHGSA-N. The full InChI is InChI=1S/C38H46O7/c1-23(14-17-33(40)41)28-15-16-29-34-30(22-32(38(28,29)3)45-36(43)25-12-8-5-9-13-25)37(2)19-18-27(39)20-26(37)21-31(34)44-35(42)24-10-6-4-7-11-24/h4-13,23,26,28-32,34H,14-22H2,1-3H3,(H,40,41)/t23-,26?,28-,29+,30+,31-,32+,34+,37+,38-/m1/s1.
What are the key properties of (4R)-4-[(7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dibenzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dibenzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 614.78 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dibenzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 123897968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).