(4S)-4-amino-5-oxo-5-[[(3R,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid

C25H41NO4 — CID 130339205

IUPAC(4S)-4-amino-5-oxo-5-[[(3R,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid
SMILESC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H41NO4/c1-15-4-7-19-18-6-5-16-14-17(30-23(29)21(26)8-9-22(27)28)10-12-25(16,3)20(18)11-13-24(15,19)2/h15-21H,4-14,26H2,1-3H3,(H,27,28)/t15-,16+,17+,18-,19-,20-,21-,24+,25-/m0/s1
InChIKeyZVYBCPVSFJWXIF-LLKYYURLSA-N
MW419.61 g/mol
LogP4.77
Rot. Bonds5

About (4S)-4-amino-5-oxo-5-[[(3R,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid

(4S)-4-amino-5-oxo-5-[[(3R,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid (PubChem CID 130339205) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is (4S)-4-amino-5-oxo-5-[[(3R,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-oxo-5-[[(3R,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid
PubChem CID130339205
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC Name(4S)-4-amino-5-oxo-5-[[(3R,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid
SMILESC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H41NO4/c1-15-4-7-19-18-6-5-16-14-17(30-23(29)21(26)8-9-22(27)28)10-12-25(16,3)20(18)11-13-24(15,19)2/h15-21H,4-14,26H2,1-3H3,(H,27,28)/t15-,16+,17+,18-,19-,20-,21-,24+,25-/m0/s1
InChIKeyZVYBCPVSFJWXIF-LLKYYURLSA-N
XLogP4.77
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S)-4-amino-5-oxo-5-[[(3R,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid with MolForge

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Related Compounds

4-amino-5-[[(3R,5R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoic acid
CID 139528609
4-[(3R,5R,9R,10S,13R,14S)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-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 69298113
(6R)-6-[(3R,10S,13R)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 140901474
(6R)-6-[(3R)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-iodohexanoic acid
CID 126640800
(2S)-2-amino-5-[[(2S)-1-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 45102204
(2S)-5-[[(8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-amino-5-oxopentanoic acid
CID 66797568
(4R)-4-[(3S,5R,8R,10S,13R)-3-acetyloxy-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 155454665
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-methoxy-2-(methoxymethyl)propanoyl]oxy-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 155454268
4-O-tert-butyl 1-O-[(3S,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-aminobutanedioate
CID 140901442
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(propan-2-ylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 156857608
5-[[(3R,5R,10S,13R)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethoxy]-2-methyl-5-oxopentanoic acid
CID 170256626
(6R)-6-[(3R,5R,8R,9S,10S,13R,14S)-3-(2-aminoacetyl)oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 126641235

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-oxo-5-[[(3R,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid?
The IUPAC name of (4S)-4-amino-5-oxo-5-[[(3R,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid (CID 130339205) is (4S)-4-amino-5-oxo-5-[[(3R,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-oxo-5-[[(3R,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid?
The canonical SMILES for (4S)-4-amino-5-oxo-5-[[(3R,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid is C[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4S)-4-amino-5-oxo-5-[[(3R,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid?
The InChIKey is ZVYBCPVSFJWXIF-LLKYYURLSA-N. The full InChI is InChI=1S/C25H41NO4/c1-15-4-7-19-18-6-5-16-14-17(30-23(29)21(26)8-9-22(27)28)10-12-25(16,3)20(18)11-13-24(15,19)2/h15-21H,4-14,26H2,1-3H3,(H,27,28)/t15-,16+,17+,18-,19-,20-,21-,24+,25-/m0/s1.
What are the key properties of (4S)-4-amino-5-oxo-5-[[(3R,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid?
(4S)-4-amino-5-oxo-5-[[(3R,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid has a molecular weight of 419.61 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-oxo-5-[[(3R,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]pentanoic acid is sourced from PubChem (CID 130339205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).