[(3R,5S,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] (2R,5S)-5-amino-6-methyl-2-(2-methylpropyl)-4-oxooctanoate

C34H57NO4 — CID 167625756

IUPAC[(3R,5S,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] (2R,5S)-5-amino-6-methyl-2-(2-methylpropyl)-4-oxooctanoate
SMILESCCC(C)[C@H](N)C(=O)C[C@@H](CC(C)C)C(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1
InChIInChI=1S/C34H57NO4/c1-8-21(4)31(35)30(37)18-23(17-20(2)3)32(38)39-25-13-15-33(6)24(19-25)9-10-26-28-12-11-27(22(5)36)34(28,7)16-14-29(26)33/h20-21,23-29,31H,8-19,35H2,1-7H3/t21?,23-,24+,25-,26+,27-,28+,29+,31+,33+,34-/m1/s1
InChIKeyNPXIYEVKNGWTJB-SMQVKRLTSA-N
MW543.83 g/mol
LogP7.14
Rot. Bonds10

About [(3R,5S,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] (2R,5S)-5-amino-6-methyl-2-(2-methylpropyl)-4-oxooctanoate

[(3R,5S,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] (2R,5S)-5-amino-6-methyl-2-(2-methylpropyl)-4-oxooctanoate (PubChem CID 167625756) has the molecular formula C34H57NO4 and a molecular weight of 543.83 g/mol. Its IUPAC name is [(3R,5S,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] (2R,5S)-5-amino-6-methyl-2-(2-methylpropyl)-4-oxooctanoate.

Molecular Properties

Compound Name[(3R,5S,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] (2R,5S)-5-amino-6-methyl-2-(2-methylpropyl)-4-oxooctanoate
PubChem CID167625756
Molecular FormulaC34H57NO4
Molecular Weight543.83 g/mol
Exact Mass543.43
IUPAC Name[(3R,5S,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] (2R,5S)-5-amino-6-methyl-2-(2-methylpropyl)-4-oxooctanoate
SMILESCCC(C)[C@H](N)C(=O)C[C@@H](CC(C)C)C(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1
InChIInChI=1S/C34H57NO4/c1-8-21(4)31(35)30(37)18-23(17-20(2)3)32(38)39-25-13-15-33(6)24(19-25)9-10-26-28-12-11-27(22(5)36)34(28,7)16-14-29(26)33/h20-21,23-29,31H,8-19,35H2,1-7H3/t21?,23-,24+,25-,26+,27-,28+,29+,31+,33+,34-/m1/s1
InChIKeyNPXIYEVKNGWTJB-SMQVKRLTSA-N
XLogP7.14
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.83
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,5S,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] (2R,5S)-5-amino-6-methyl-2-(2-methylpropyl)-4-oxooctanoate with MolForge

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Related Compounds

[(3R,5S,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] (2R,5S)-5-amino-2-(4-aminobutyl)-6-methyl-4-oxooctanoate
CID 167659455
[(3R,5S,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] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate
CID 167627717
(3S,6S)-6-[[(3R,5S,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]oxycarbonyl]-3-amino-7-methyl-4-oxononanoic acid
CID 167634899
[(8R,10S,13S,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] 2,3-dimethylbutanoate
CID 165153994
[(8R,10S,13S,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] 5,6-dimethyl-4-oxo-2-propan-2-ylheptanoate
CID 167642467
(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,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] (2S,5S)-5-amino-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoate
CID 167603946
1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(methylsulfanylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 157367046
[(3R,5S,10S,13S,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] 2,2,2-trichloroacetate
CID 155133919
[(3R,5S,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] 3-cyclopentylpropanoate
CID 174158972
1-O-[[(3R,5S,8R,9S,10S,13S,14S)-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]oxycarbonyloxymethyl] 5-O-(1,3-dihydroxypropan-2-yl) 3-methylpentanedioate
CID 166704124
[(3R,5S,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] 4-acetyloxybutanoate
CID 166520073

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,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] (2R,5S)-5-amino-6-methyl-2-(2-methylpropyl)-4-oxooctanoate?
The IUPAC name of [(3R,5S,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] (2R,5S)-5-amino-6-methyl-2-(2-methylpropyl)-4-oxooctanoate (CID 167625756) is [(3R,5S,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] (2R,5S)-5-amino-6-methyl-2-(2-methylpropyl)-4-oxooctanoate.
What is the SMILES notation for [(3R,5S,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] (2R,5S)-5-amino-6-methyl-2-(2-methylpropyl)-4-oxooctanoate?
The canonical SMILES for [(3R,5S,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] (2R,5S)-5-amino-6-methyl-2-(2-methylpropyl)-4-oxooctanoate is CCC(C)[C@H](N)C(=O)C[C@@H](CC(C)C)C(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1.
What is the InChIKey of [(3R,5S,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] (2R,5S)-5-amino-6-methyl-2-(2-methylpropyl)-4-oxooctanoate?
The InChIKey is NPXIYEVKNGWTJB-SMQVKRLTSA-N. The full InChI is InChI=1S/C34H57NO4/c1-8-21(4)31(35)30(37)18-23(17-20(2)3)32(38)39-25-13-15-33(6)24(19-25)9-10-26-28-12-11-27(22(5)36)34(28,7)16-14-29(26)33/h20-21,23-29,31H,8-19,35H2,1-7H3/t21?,23-,24+,25-,26+,27-,28+,29+,31+,33+,34-/m1/s1.
What are the key properties of [(3R,5S,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] (2R,5S)-5-amino-6-methyl-2-(2-methylpropyl)-4-oxooctanoate?
[(3R,5S,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] (2R,5S)-5-amino-6-methyl-2-(2-methylpropyl)-4-oxooctanoate has a molecular weight of 543.83 g/mol, XLogP of 7.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,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] (2R,5S)-5-amino-6-methyl-2-(2-methylpropyl)-4-oxooctanoate is sourced from PubChem (CID 167625756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).