(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

C26H44N2O4 — CID 89494710

IUPAC(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
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NC(=O)CN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C26H44N2O4/c1-15(4-9-24(31)32)19-7-8-20-18-6-5-16-12-17(28-23(30)14-27)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,29H,4-14,27H2,1-3H3,(H,28,30)(H,31,32)/t15-,16-,17+,18+,19-,20+,21+,22+,25+,26-/m1/s1
InChIKeySDLUEDRCDFYQPX-VHDPUUCPSA-N
MW448.65 g/mol
LogP3.56
Rot. Bonds6

About (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

(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 (PubChem CID 89494710) has the molecular formula C26H44N2O4 and a molecular weight of 448.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89494710
Molecular FormulaC26H44N2O4
Molecular Weight448.65 g/mol
Exact Mass448.33
IUPAC Name(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
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NC(=O)CN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C26H44N2O4/c1-15(4-9-24(31)32)19-7-8-20-18-6-5-16-12-17(28-23(30)14-27)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,29H,4-14,27H2,1-3H3,(H,28,30)(H,31,32)/t15-,16-,17+,18+,19-,20+,21+,22+,25+,26-/m1/s1
InChIKeySDLUEDRCDFYQPX-VHDPUUCPSA-N
XLogP3.56
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(4R)-4-[(3S,5S,8S,9R,10S,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 124907310
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
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-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]amino]-5-oxopentanoic acid
CID 69287268
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NC(=O)CN)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)-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?
The InChIKey is SDLUEDRCDFYQPX-VHDPUUCPSA-N. The full InChI is InChI=1S/C26H44N2O4/c1-15(4-9-24(31)32)19-7-8-20-18-6-5-16-12-17(28-23(30)14-27)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,29H,4-14,27H2,1-3H3,(H,28,30)(H,31,32)/t15-,16-,17+,18+,19-,20+,21+,22+,25+,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.65 g/mol, XLogP of 3.56, 6 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)-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 is sourced from PubChem (CID 89494710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).