[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate

C27H45NO3 — CID 169192115

IUPAC[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(OC(=O)[C@@H](N)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H45NO3/c1-16(2)23(28)24(30)31-25(4)13-14-26(5)18(15-25)7-8-19-21-10-9-20(17(3)29)27(21,6)12-11-22(19)26/h16,18-23H,7-15,28H2,1-6H3/t18-,19-,20+,21-,22-,23-,25+,26-,27+/m0/s1
InChIKeyLBQWMGBAXQBUTQ-COWHZRICSA-N
MW431.66 g/mol
LogP5.52
Rot. Bonds4

About [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate

[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 169192115) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate
PubChem CID169192115
Molecular FormulaC27H45NO3
Molecular Weight431.66 g/mol
Exact Mass431.34
IUPAC Name[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(OC(=O)[C@@H](N)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H45NO3/c1-16(2)23(28)24(30)31-25(4)13-14-26(5)18(15-25)7-8-19-21-10-9-20(17(3)29)27(21,6)12-11-22(19)26/h16,18-23H,7-15,28H2,1-6H3/t18-,19-,20+,21-,22-,23-,25+,26-,27+/m0/s1
InChIKeyLBQWMGBAXQBUTQ-COWHZRICSA-N
XLogP5.52
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate with MolForge

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Related Compounds

sodium 4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoate
CID 118110097
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopent-3-en-1-ylpropanoate
CID 156845751
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-(2-hydroxyethylamino)acetate
CID 176618131
1-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 45006147
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 11537287
1-[(3S,5S,10S,13S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71013505
[(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
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(bromomethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 70062184
1-[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 58853049
1-[(1S,2S,5R,8S,11R,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone
CID 46837328
1-[(3R,5R,8S,9R,10R,13R,14R,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]ethanone
CID 100932874
1-[(8R,9R,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]ethanone
CID 57244058

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate (CID 169192115) is [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(OC(=O)[C@@H](N)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is LBQWMGBAXQBUTQ-COWHZRICSA-N. The full InChI is InChI=1S/C27H45NO3/c1-16(2)23(28)24(30)31-25(4)13-14-26(5)18(15-25)7-8-19-21-10-9-20(17(3)29)27(21,6)12-11-22(19)26/h16,18-23H,7-15,28H2,1-6H3/t18-,19-,20+,21-,22-,23-,25+,26-,27+/m0/s1.
What are the key properties of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate?
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 431.66 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 169192115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).