(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-(2-aminooxybenzoyl)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 54176106

IUPAC(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-(2-aminooxybenzoyl)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)c5ccccc5ON)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H45NO6/c1-18(8-11-27(34)35)22-9-10-23-28-24(13-15-31(22,23)3)30(2)14-12-20(16-19(30)17-25(28)33)37-29(36)21-6-4-5-7-26(21)38-32/h4-7,18-20,22-25,28,33H,8-17,32H2,1-3H3,(H,34,35)/t18-,19?,20+,22-,23+,24+,25+,28+,30+,31-/m1/s1
InChIKeyOYMAWMHTDFBROW-ZZVDFIJGSA-N
MW527.70 g/mol
LogP5.60
Rot. Bonds7

About (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-(2-aminooxybenzoyl)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-(2-aminooxybenzoyl)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 54176106) 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-(2-aminooxybenzoyl)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-(2-aminooxybenzoyl)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 CID54176106
Molecular FormulaC31H45NO6
Molecular Weight527.70 g/mol
Exact Mass527.32
IUPAC Name(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-(2-aminooxybenzoyl)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)c5ccccc5ON)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H45NO6/c1-18(8-11-27(34)35)22-9-10-23-28-24(13-15-31(22,23)3)30(2)14-12-20(16-19(30)17-25(28)33)37-29(36)21-6-4-5-7-26(21)38-32/h4-7,18-20,22-25,28,33H,8-17,32H2,1-3H3,(H,34,35)/t18-,19?,20+,22-,23+,24+,25+,28+,30+,31-/m1/s1
InChIKeyOYMAWMHTDFBROW-ZZVDFIJGSA-N
XLogP5.60
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.70
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-(2-aminooxybenzoyl)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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Related Compounds

(4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3-(2-aminoacetyl)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 67358234
(4R)-4-[7-hydroxy-3-(2-hydroxyethoxy)-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 59408099
2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-benzoyloxy-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]pentanoyl]amino]ethanesulfonic acid
CID 130433217
4-[(3R,5S,7S,8R,9S,10S,13R,14S)-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 126672054
(4R)-4-[(3S,7S,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]pentanoic acid
CID 168845547
4-[(5S,8S,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]pentanoic acid
CID 134225134
4-[(5R,8R,9R,10R,13S,14S,17S)-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 162953594
(4S)-4-[(3R,5R,7R,8R,9R,10S,13R,14S,17S)-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 138107681
(4R)-4-[(3S,10S,13R,14R,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]pentanoic acid
CID 173051077
(4R)-4-[(3S,7S,8S,9R,10S,13R,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]pentanoic acid
CID 90877147
(4S)-4-[(3R,5R,7S,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]pentanoic acid
CID 94828523
(4R)-4-[(3S,7S,10S,13R,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]pentanoic acid
CID 54285959

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-(2-aminooxybenzoyl)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-(2-aminooxybenzoyl)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 54176106) is (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-(2-aminooxybenzoyl)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-(2-aminooxybenzoyl)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-(2-aminooxybenzoyl)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)c5ccccc5ON)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-(2-aminooxybenzoyl)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 OYMAWMHTDFBROW-ZZVDFIJGSA-N. The full InChI is InChI=1S/C31H45NO6/c1-18(8-11-27(34)35)22-9-10-23-28-24(13-15-31(22,23)3)30(2)14-12-20(16-19(30)17-25(28)33)37-29(36)21-6-4-5-7-26(21)38-32/h4-7,18-20,22-25,28,33H,8-17,32H2,1-3H3,(H,34,35)/t18-,19?,20+,22-,23+,24+,25+,28+,30+,31-/m1/s1.
What are the key properties of (4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-(2-aminooxybenzoyl)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-(2-aminooxybenzoyl)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 5.60, 7 rotatable bonds, 3 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-(2-aminooxybenzoyl)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 54176106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).