(2S)-2-[4-[(3R,5R,8R,9S,10S,12S,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]butanoylamino]-3-methylbutanoic acid

C28H47NO5 — CID 174176608

IUPAC(2S)-2-[4-[(3R,5R,8R,9S,10S,12S,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]butanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O
InChIInChI=1S/C28H47NO5/c1-16(2)25(26(33)34)29-24(32)7-5-6-17-9-11-21-20-10-8-18-14-19(30)12-13-27(18,3)22(20)15-23(31)28(17,21)4/h16-23,25,30-31H,5-15H2,1-4H3,(H,29,32)(H,33,34)/t17-,18+,19+,20-,21-,22-,23-,25-,27-,28+/m0/s1
InChIKeyBGDQQTWCRJMJEI-IBJUAJBTSA-N
MW477.69 g/mol
LogP4.37
Rot. Bonds7

About (2S)-2-[4-[(3R,5R,8R,9S,10S,12S,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]butanoylamino]-3-methylbutanoic acid

(2S)-2-[4-[(3R,5R,8R,9S,10S,12S,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]butanoylamino]-3-methylbutanoic acid (PubChem CID 174176608) has the molecular formula C28H47NO5 and a molecular weight of 477.69 g/mol. Its IUPAC name is (2S)-2-[4-[(3R,5R,8R,9S,10S,12S,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]butanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(3R,5R,8R,9S,10S,12S,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]butanoylamino]-3-methylbutanoic acid
PubChem CID174176608
Molecular FormulaC28H47NO5
Molecular Weight477.69 g/mol
Exact Mass477.35
IUPAC Name(2S)-2-[4-[(3R,5R,8R,9S,10S,12S,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]butanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O
InChIInChI=1S/C28H47NO5/c1-16(2)25(26(33)34)29-24(32)7-5-6-17-9-11-21-20-10-8-18-14-19(30)12-13-27(18,3)22(20)15-23(31)28(17,21)4/h16-23,25,30-31H,5-15H2,1-4H3,(H,29,32)(H,33,34)/t17-,18+,19+,20-,21-,22-,23-,25-,27-,28+/m0/s1
InChIKeyBGDQQTWCRJMJEI-IBJUAJBTSA-N
XLogP4.37
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.69
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[4-[(3R,5R,8R,9S,10S,12S,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]butanoylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

4-[(3R,5R,8R,9S,10S,12S,13R,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]butanoic acid
CID 155106591
(2S)-2-[(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]propanoic acid
CID 124923708
4-[(3R,5R,10S,17S)-3-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]butanoic acid
CID 145414536
2-[(2R)-2-[(3R,5R,10S,12S,13R)-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]propyl]propanedioic acid
CID 134382951
3-hydroxy-2-[[2-[4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-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]pentanoylamino]-3-methylbutanoyl]amino]butanoic acid
CID 174210129
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,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
(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
(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,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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(3R,5R,8R,9S,10S,12S,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]butanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[4-[(3R,5R,8R,9S,10S,12S,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]butanoylamino]-3-methylbutanoic acid (CID 174176608) is (2S)-2-[4-[(3R,5R,8R,9S,10S,12S,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]butanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[4-[(3R,5R,8R,9S,10S,12S,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]butanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[4-[(3R,5R,8R,9S,10S,12S,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]butanoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CCC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O.
What is the InChIKey of (2S)-2-[4-[(3R,5R,8R,9S,10S,12S,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]butanoylamino]-3-methylbutanoic acid?
The InChIKey is BGDQQTWCRJMJEI-IBJUAJBTSA-N. The full InChI is InChI=1S/C28H47NO5/c1-16(2)25(26(33)34)29-24(32)7-5-6-17-9-11-21-20-10-8-18-14-19(30)12-13-27(18,3)22(20)15-23(31)28(17,21)4/h16-23,25,30-31H,5-15H2,1-4H3,(H,29,32)(H,33,34)/t17-,18+,19+,20-,21-,22-,23-,25-,27-,28+/m0/s1.
What are the key properties of (2S)-2-[4-[(3R,5R,8R,9S,10S,12S,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]butanoylamino]-3-methylbutanoic acid?
(2S)-2-[4-[(3R,5R,8R,9S,10S,12S,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]butanoylamino]-3-methylbutanoic acid has a molecular weight of 477.69 g/mol, XLogP of 4.37, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(3R,5R,8R,9S,10S,12S,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]butanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 174176608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).