(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7,12-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

C31H45NO7 — CID 18655273

IUPAC(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7,12-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
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)c5cc(N)ccc5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C31H45NO7/c1-16(4-9-27(36)37)21-6-7-22-28-23(15-26(35)31(21,22)3)30(2)11-10-19(12-17(30)13-25(28)34)39-29(38)20-14-18(32)5-8-24(20)33/h5,8,14,16-17,19,21-23,25-26,28,33-35H,4,6-7,9-13,15,32H2,1-3H3,(H,36,37)/t16-,17+,19-,21-,22+,23+,25-,26+,28+,30+,31-/m1/s1
InChIKeyIPFACMPQXDMSAR-TUGRCSLISA-N
MW543.70 g/mol
LogP4.60
Rot. Bonds6

About (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7,12-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

(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7,12-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 (PubChem CID 18655273) has the molecular formula C31H45NO7 and a molecular weight of 543.70 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7,12-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.

Molecular Properties

Compound Name(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7,12-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
PubChem CID18655273
Molecular FormulaC31H45NO7
Molecular Weight543.70 g/mol
Exact Mass543.32
IUPAC Name(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7,12-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
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)c5cc(N)ccc5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C31H45NO7/c1-16(4-9-27(36)37)21-6-7-22-28-23(15-26(35)31(21,22)3)30(2)11-10-19(12-17(30)13-25(28)34)39-29(38)20-14-18(32)5-8-24(20)33/h5,8,14,16-17,19,21-23,25-26,28,33-35H,4,6-7,9-13,15,32H2,1-3H3,(H,36,37)/t16-,17+,19-,21-,22+,23+,25-,26+,28+,30+,31-/m1/s1
InChIKeyIPFACMPQXDMSAR-TUGRCSLISA-N
XLogP4.60
TPSA150.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.70
LogP ≤ 54.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7,12-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7,12-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?
The IUPAC name of (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7,12-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 18655273) is (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7,12-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.
What is the SMILES notation for (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7,12-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?
The canonical SMILES for (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7,12-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 is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)c5cc(N)ccc5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.
What is the InChIKey of (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7,12-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?
The InChIKey is IPFACMPQXDMSAR-TUGRCSLISA-N. The full InChI is InChI=1S/C31H45NO7/c1-16(4-9-27(36)37)21-6-7-22-28-23(15-26(35)31(21,22)3)30(2)11-10-19(12-17(30)13-25(28)34)39-29(38)20-14-18(32)5-8-24(20)33/h5,8,14,16-17,19,21-23,25-26,28,33-35H,4,6-7,9-13,15,32H2,1-3H3,(H,36,37)/t16-,17+,19-,21-,22+,23+,25-,26+,28+,30+,31-/m1/s1.
What are the key properties of (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7,12-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?
(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7,12-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 has a molecular weight of 543.70 g/mol, XLogP of 4.60, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7,12-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 is sourced from PubChem (CID 18655273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).