(4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[[2-(hydroxymethyl)benzoyl]amino]-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

C32H47NO5 — CID 22897845

IUPAC(4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[[2-(hydroxymethyl)benzoyl]amino]-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]3CC[C@@H]4C[C@@H](NC(=O)c5ccccc5CO)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C32H47NO5/c1-19(8-13-29(36)37)25-11-12-26-24-10-9-21-16-22(33-30(38)23-7-5-4-6-20(23)18-34)14-15-31(21,2)27(24)17-28(35)32(25,26)3/h4-7,19,21-22,24-28,34-35H,8-18H2,1-3H3,(H,33,38)(H,36,37)/t19-,21-,22+,24+,25-,26+,27+,28+,31+,32-/m1/s1
InChIKeySPECMMFDHWTKKG-GOAGGAGBSA-N
MW525.73 g/mol
LogP5.41
Rot. Bonds7

About (4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[[2-(hydroxymethyl)benzoyl]amino]-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,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[[2-(hydroxymethyl)benzoyl]amino]-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 22897845) has the molecular formula C32H47NO5 and a molecular weight of 525.73 g/mol. Its IUPAC name is (4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[[2-(hydroxymethyl)benzoyl]amino]-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,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[[2-(hydroxymethyl)benzoyl]amino]-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 CID22897845
Molecular FormulaC32H47NO5
Molecular Weight525.73 g/mol
Exact Mass525.35
IUPAC Name(4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[[2-(hydroxymethyl)benzoyl]amino]-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]3CC[C@@H]4C[C@@H](NC(=O)c5ccccc5CO)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C32H47NO5/c1-19(8-13-29(36)37)25-11-12-26-24-10-9-21-16-22(33-30(38)23-7-5-4-6-20(23)18-34)14-15-31(21,2)27(24)17-28(35)32(25,26)3/h4-7,19,21-22,24-28,34-35H,8-18H2,1-3H3,(H,33,38)(H,36,37)/t19-,21-,22+,24+,25-,26+,27+,28+,31+,32-/m1/s1
InChIKeySPECMMFDHWTKKG-GOAGGAGBSA-N
XLogP5.41
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.73
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[[2-(hydroxymethyl)benzoyl]amino]-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

2-[[(3S,5R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]benzoic acid
CID 59920013
(4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-3-[(2-aminoacetyl)amino]-12-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 89494710
(4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14S,17S)-3,12-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 7000965
(4R)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3,12-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 140609403
(4R)-4-[(3R,9S,12S,14S)-3,12-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 126672053
4-[(3R,12S)-3,12-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 45358122
4-[(3R,5R,8R,9S,10S,12S,14S)-3,12-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 162523132
(4S)-4-[(3R,5R,8S,9R,10S,12S,13R,14S,17R)-3,12-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 51411346
4-[(3R,5S,10S,12S,13R,17R)-3,12-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 59603119
(4R)-4-[(3R,5S,8S,9R,10S,12S,13R,14S,17R)-3,12-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 7091730
(4R)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3,12-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;dihydrate
CID 140609402
(4R)-4-[(3R,5S,8R,9R,10S,12S,13R,14R,17S)-3,12-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]-N-(2-phenylethyl)pentanamide
CID 162928245

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[[2-(hydroxymethyl)benzoyl]amino]-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,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[[2-(hydroxymethyl)benzoyl]amino]-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 22897845) is (4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[[2-(hydroxymethyl)benzoyl]amino]-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,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[[2-(hydroxymethyl)benzoyl]amino]-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,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[[2-(hydroxymethyl)benzoyl]amino]-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]3CC[C@@H]4C[C@@H](NC(=O)c5ccccc5CO)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.
What is the InChIKey of (4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[[2-(hydroxymethyl)benzoyl]amino]-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 SPECMMFDHWTKKG-GOAGGAGBSA-N. The full InChI is InChI=1S/C32H47NO5/c1-19(8-13-29(36)37)25-11-12-26-24-10-9-21-16-22(33-30(38)23-7-5-4-6-20(23)18-34)14-15-31(21,2)27(24)17-28(35)32(25,26)3/h4-7,19,21-22,24-28,34-35H,8-18H2,1-3H3,(H,33,38)(H,36,37)/t19-,21-,22+,24+,25-,26+,27+,28+,31+,32-/m1/s1.
What are the key properties of (4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[[2-(hydroxymethyl)benzoyl]amino]-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,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[[2-(hydroxymethyl)benzoyl]amino]-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 525.73 g/mol, XLogP of 5.41, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[[2-(hydroxymethyl)benzoyl]amino]-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 22897845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).