[(3S,5R,8R,9S,10S,13S,14S,17S)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate;hydrochloride

C25H43ClN2O6 — CID 67615273

IUPAC[(3S,5R,8R,9S,10S,13S,14S,17S)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate;hydrochloride
SMILESCOC(=O)O[C@H]1CC[C@]2(N)[C@@H]3CC[C@@H]4C[C@@H](OC(=O)N(C)CCO)CC[C@]4(C)[C@H]3CC[C@]12C.Cl
InChIInChI=1S/C25H42N2O6.ClH/c1-23-10-7-17(32-21(29)27(3)13-14-28)15-16(23)5-6-19-18(23)8-11-24(2)20(33-22(30)31-4)9-12-25(19,24)26;/h16-20,28H,5-15,26H2,1-4H3;1H/t16-,17+,18+,19-,20+,23+,24-,25+;/m1./s1
InChIKeyOIOFIAXDSCCGBF-XZPYTRCUSA-N
MW503.08 g/mol
LogP4.11
Rot. Bonds4

About [(3S,5R,8R,9S,10S,13S,14S,17S)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate;hydrochloride

[(3S,5R,8R,9S,10S,13S,14S,17S)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate;hydrochloride (PubChem CID 67615273) has the molecular formula C25H43ClN2O6 and a molecular weight of 503.08 g/mol. Its IUPAC name is [(3S,5R,8R,9S,10S,13S,14S,17S)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate;hydrochloride.

Molecular Properties

Compound Name[(3S,5R,8R,9S,10S,13S,14S,17S)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate;hydrochloride
PubChem CID67615273
Molecular FormulaC25H43ClN2O6
Molecular Weight503.08 g/mol
Exact Mass502.28
IUPAC Name[(3S,5R,8R,9S,10S,13S,14S,17S)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate;hydrochloride
SMILESCOC(=O)O[C@H]1CC[C@]2(N)[C@@H]3CC[C@@H]4C[C@@H](OC(=O)N(C)CCO)CC[C@]4(C)[C@H]3CC[C@]12C.Cl
InChIInChI=1S/C25H42N2O6.ClH/c1-23-10-7-17(32-21(29)27(3)13-14-28)15-16(23)5-6-19-18(23)8-11-24(2)20(33-22(30)31-4)9-12-25(19,24)26;/h16-20,28H,5-15,26H2,1-4H3;1H/t16-,17+,18+,19-,20+,23+,24-,25+;/m1./s1
InChIKeyOIOFIAXDSCCGBF-XZPYTRCUSA-N
XLogP4.11
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.08
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3S,5R,8R,9S,10S,13S,14S,17S)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8R,9R,10S,13R,14R)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70064149
(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-(1-hydroxybutan-2-ylcarbamoyloxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 21310115
(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-[2-(diethylamino)ethylcarbamoyloxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67614637
methyl (3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyloxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate;hydrochloride
CID 86754198
(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-10,13-dimethyl-3-(4-methylpiperazine-1-carbonyl)oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67615073
(3S,5R,8R,9S,10S,13R,14R,17S)-14-amino-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 174372896
[(3S,8R,9S,10S,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxypiperidine-1-carboxylate
CID 67614508
[(3S,10S,13R,14S,17S)-14-amino-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxypiperidine-1-carboxylate
CID 163685265
3-acetyloxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 5043208
(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-3-[(2R,3R,5S,6S)-3,5-diacetyloxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70062730
(3S,5R,8R,9S,10S,13R,14S,17S)-3-acetyloxy-14-(aminomethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70520651
(8R,9R,10S,13R,14R)-14-amino-10,13-dimethyl-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67872103

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9S,10S,13S,14S,17S)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate;hydrochloride?
The IUPAC name of [(3S,5R,8R,9S,10S,13S,14S,17S)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate;hydrochloride (CID 67615273) is [(3S,5R,8R,9S,10S,13S,14S,17S)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate;hydrochloride.
What is the SMILES notation for [(3S,5R,8R,9S,10S,13S,14S,17S)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate;hydrochloride?
The canonical SMILES for [(3S,5R,8R,9S,10S,13S,14S,17S)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate;hydrochloride is COC(=O)O[C@H]1CC[C@]2(N)[C@@H]3CC[C@@H]4C[C@@H](OC(=O)N(C)CCO)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.
What is the InChIKey of [(3S,5R,8R,9S,10S,13S,14S,17S)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate;hydrochloride?
The InChIKey is OIOFIAXDSCCGBF-XZPYTRCUSA-N. The full InChI is InChI=1S/C25H42N2O6.ClH/c1-23-10-7-17(32-21(29)27(3)13-14-28)15-16(23)5-6-19-18(23)8-11-24(2)20(33-22(30)31-4)9-12-25(19,24)26;/h16-20,28H,5-15,26H2,1-4H3;1H/t16-,17+,18+,19-,20+,23+,24-,25+;/m1./s1.
What are the key properties of [(3S,5R,8R,9S,10S,13S,14S,17S)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate;hydrochloride?
[(3S,5R,8R,9S,10S,13S,14S,17S)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate;hydrochloride has a molecular weight of 503.08 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9S,10S,13S,14S,17S)-14-amino-3-[2-hydroxyethyl(methyl)carbamoyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate;hydrochloride is sourced from PubChem (CID 67615273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).