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

C24H39NO4 — CID 139528609

IUPAC4-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
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3C[C@H](OC(=O)C(N)CCC(=O)O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C24H39NO4/c1-23-11-3-4-18(23)17-6-5-15-14-16(9-13-24(15,2)19(17)10-12-23)29-22(28)20(25)7-8-21(26)27/h15-20H,3-14,25H2,1-2H3,(H,26,27)/t15-,16-,17+,18+,19+,20?,23+,24+/m1/s1
InChIKeyRRKKBLFGKKNHPZ-VYJIOFTNSA-N
MW405.58 g/mol
LogP4.52
Rot. Bonds5

About 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

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 (PubChem CID 139528609) has the molecular formula C24H39NO4 and a molecular weight of 405.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID139528609
Molecular FormulaC24H39NO4
Molecular Weight405.58 g/mol
Exact Mass405.29
IUPAC Name4-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
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3C[C@H](OC(=O)C(N)CCC(=O)O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C24H39NO4/c1-23-11-3-4-18(23)17-6-5-15-14-16(9-13-24(15,2)19(17)10-12-23)29-22(28)20(25)7-8-21(26)27/h15-20H,3-14,25H2,1-2H3,(H,26,27)/t15-,16-,17+,18+,19+,20?,23+,24+/m1/s1
InChIKeyRRKKBLFGKKNHPZ-VYJIOFTNSA-N
XLogP4.52
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

(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
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
(3R,5S,8S,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 69245818
(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
3-[[(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]amino]-3-oxopropanoic acid
CID 171358082
(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
(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
1-O-tert-butyl 4-O-[(3S,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] piperidine-1,4-dicarboxylate
CID 141192353

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3C[C@H](OC(=O)C(N)CCC(=O)O)CC[C@]3(C)[C@H]1CC2.
What is the InChIKey of 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?
The InChIKey is RRKKBLFGKKNHPZ-VYJIOFTNSA-N. The full InChI is InChI=1S/C24H39NO4/c1-23-11-3-4-18(23)17-6-5-15-14-16(9-13-24(15,2)19(17)10-12-23)29-22(28)20(25)7-8-21(26)27/h15-20H,3-14,25H2,1-2H3,(H,26,27)/t15-,16-,17+,18+,19+,20?,23+,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 405.58 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139528609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).