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

C31H45NO6 — CID 18655279

IUPAC(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7-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
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](OC(=O)c5cc(N)ccc5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H45NO6/c1-17(4-9-27(35)36)22-6-7-23-28-24(11-13-31(22,23)3)30(2)12-10-20(14-18(30)15-26(28)34)38-29(37)21-16-19(32)5-8-25(21)33/h5,8,16-18,20,22-24,26,28,33-34H,4,6-7,9-15,32H2,1-3H3,(H,35,36)/t17-,18?,20+,22-,23+,24+,26+,28+,30+,31-/m1/s1
InChIKeyHWXCVGMAHZRIKQ-PQFCFVFOSA-N
MW527.70 g/mol
LogP5.63
Rot. Bonds6

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

(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7-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 (PubChem CID 18655279) has the molecular formula C31H45NO6 and a molecular weight of 527.70 g/mol. Its IUPAC name is (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7-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.

Molecular Properties

Compound Name(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7-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
PubChem CID18655279
Molecular FormulaC31H45NO6
Molecular Weight527.70 g/mol
Exact Mass527.32
IUPAC Name(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7-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
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](OC(=O)c5cc(N)ccc5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H45NO6/c1-17(4-9-27(35)36)22-6-7-23-28-24(11-13-31(22,23)3)30(2)12-10-20(14-18(30)15-26(28)34)38-29(37)21-16-19(32)5-8-25(21)33/h5,8,16-18,20,22-24,26,28,33-34H,4,6-7,9-15,32H2,1-3H3,(H,35,36)/t17-,18?,20+,22-,23+,24+,26+,28+,30+,31-/m1/s1
InChIKeyHWXCVGMAHZRIKQ-PQFCFVFOSA-N
XLogP5.63
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.70
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7-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?
The IUPAC name of (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7-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 18655279) is (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7-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.
What is the SMILES notation for (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7-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?
The canonical SMILES for (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7-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 is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](OC(=O)c5cc(N)ccc5O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7-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?
The InChIKey is HWXCVGMAHZRIKQ-PQFCFVFOSA-N. The full InChI is InChI=1S/C31H45NO6/c1-17(4-9-27(35)36)22-6-7-23-28-24(11-13-31(22,23)3)30(2)12-10-20(14-18(30)15-26(28)34)38-29(37)21-16-19(32)5-8-25(21)33/h5,8,16-18,20,22-24,26,28,33-34H,4,6-7,9-15,32H2,1-3H3,(H,35,36)/t17-,18?,20+,22-,23+,24+,26+,28+,30+,31-/m1/s1.
What are the key properties of (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7-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?
(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7-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 has a molecular weight of 527.70 g/mol, XLogP of 5.63, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7-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 is sourced from PubChem (CID 18655279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).