4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3-amino-7,12-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

C23H39NO4 — CID 126498174

IUPAC4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3-amino-7,12-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
SMILESC[C@]12CC[C@@H](N)C[C@H]1C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H](CCCC(=O)O)CC[C@@H]12
InChIInChI=1S/C23H39NO4/c1-22-9-8-15(24)10-14(22)11-18(25)21-16-7-6-13(4-3-5-20(27)28)23(16,2)19(26)12-17(21)22/h13-19,21,25-26H,3-12,24H2,1-2H3,(H,27,28)/t13-,14-,15+,16-,17-,18+,19-,21-,22-,23+/m0/s1
InChIKeyQLUDNSGHZWLKGB-DTEXWMGSSA-N
MW393.57 g/mol
LogP3.17
Rot. Bonds4

About 4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3-amino-7,12-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

4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3-amino-7,12-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 (PubChem CID 126498174) has the molecular formula C23H39NO4 and a molecular weight of 393.57 g/mol. Its IUPAC name is 4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3-amino-7,12-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.

Molecular Properties

Compound Name4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3-amino-7,12-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
PubChem CID126498174
Molecular FormulaC23H39NO4
Molecular Weight393.57 g/mol
Exact Mass393.29
IUPAC Name4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3-amino-7,12-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
SMILESC[C@]12CC[C@@H](N)C[C@H]1C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H](CCCC(=O)O)CC[C@@H]12
InChIInChI=1S/C23H39NO4/c1-22-9-8-15(24)10-14(22)11-18(25)21-16-7-6-13(4-3-5-20(27)28)23(16,2)19(26)12-17(21)22/h13-19,21,25-26H,3-12,24H2,1-2H3,(H,27,28)/t13-,14-,15+,16-,17-,18+,19-,21-,22-,23+/m0/s1
InChIKeyQLUDNSGHZWLKGB-DTEXWMGSSA-N
XLogP3.17
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3-amino-7,12-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 with MolForge

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Related Compounds

4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 155655665
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
4-[(8S)-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]butanoic acid
CID 138654434
methyl 4-[(3S,5S,7R,10S,12S,13R,17R)-3-amino-7,12-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]pentanoate
CID 59920014
methyl 4-[(10S,13R)-3-amino-7,12-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]pentanoate
CID 146156986
(3S,5R,7S,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,17-diol
CID 68999577
(5R)-5-[(3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
CID 57357262
(4R)-4-[(3R,5S,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-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 5283872
4-[(5S,7S,10S,13R,17R)-3,7,12-trihydroxy-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 122644681
4-[(3R,5S,8R,9S,10S,12S,13R,14S,17S)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 146583315
4-[(12R)-3,7,12-trihydroxy-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 168841990
(4R)-4-[(3R,5S,7R,8R,9R,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-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 163059393

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3-amino-7,12-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?
The IUPAC name of 4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3-amino-7,12-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 126498174) is 4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3-amino-7,12-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.
What is the SMILES notation for 4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3-amino-7,12-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?
The canonical SMILES for 4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3-amino-7,12-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 is C[C@]12CC[C@@H](N)C[C@H]1C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H](CCCC(=O)O)CC[C@@H]12.
What is the InChIKey of 4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3-amino-7,12-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?
The InChIKey is QLUDNSGHZWLKGB-DTEXWMGSSA-N. The full InChI is InChI=1S/C23H39NO4/c1-22-9-8-15(24)10-14(22)11-18(25)21-16-7-6-13(4-3-5-20(27)28)23(16,2)19(26)12-17(21)22/h13-19,21,25-26H,3-12,24H2,1-2H3,(H,27,28)/t13-,14-,15+,16-,17-,18+,19-,21-,22-,23+/m0/s1.
What are the key properties of 4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3-amino-7,12-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?
4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3-amino-7,12-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 has a molecular weight of 393.57 g/mol, XLogP of 3.17, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3-amino-7,12-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 is sourced from PubChem (CID 126498174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).