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

C27H45N3O4 — CID 67614476

IUPAC[(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-10,13-dimethyl-17-(methylcarbamoyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypiperidine-1-carboxylate
SMILESCNC(=O)[C@H]1CC[C@]2(N)[C@@H]3CC[C@@H]4C[C@@H](OC(=O)N5CCCC(O)C5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H45N3O4/c1-25-11-8-19(34-24(33)30-14-4-5-18(31)16-30)15-17(25)6-7-21-20(25)9-12-26(2)22(23(32)29-3)10-13-27(21,26)28/h17-22,31H,4-16,28H2,1-3H3,(H,29,32)/t17-,18?,19+,20+,21-,22-,25+,26-,27+/m1/s1
InChIKeyTWVGSDIJSPMYTP-NEBLCESCSA-N
MW475.67 g/mol
LogP3.43
Rot. Bonds2

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

[(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-10,13-dimethyl-17-(methylcarbamoyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypiperidine-1-carboxylate (PubChem CID 67614476) has the molecular formula C27H45N3O4 and a molecular weight of 475.67 g/mol. Its IUPAC name is [(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-10,13-dimethyl-17-(methylcarbamoyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Name[(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-10,13-dimethyl-17-(methylcarbamoyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypiperidine-1-carboxylate
PubChem CID67614476
Molecular FormulaC27H45N3O4
Molecular Weight475.67 g/mol
Exact Mass475.34
IUPAC Name[(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-10,13-dimethyl-17-(methylcarbamoyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypiperidine-1-carboxylate
SMILESCNC(=O)[C@H]1CC[C@]2(N)[C@@H]3CC[C@@H]4C[C@@H](OC(=O)N5CCCC(O)C5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H45N3O4/c1-25-11-8-19(34-24(33)30-14-4-5-18(31)16-30)15-17(25)6-7-21-20(25)9-12-26(2)22(23(32)29-3)10-13-27(21,26)28/h17-22,31H,4-16,28H2,1-3H3,(H,29,32)/t17-,18?,19+,20+,21-,22-,25+,26-,27+/m1/s1
InChIKeyTWVGSDIJSPMYTP-NEBLCESCSA-N
XLogP3.43
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.67
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-10,13-dimethyl-17-(methylcarbamoyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypiperidine-1-carboxylate 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

[(3S,5R,10S,13R,14S,17S)-14-amino-10,13-dimethyl-17-(methylcarbamoyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-acetyloxypiperidine-1-carboxylate;dihydrochloride
CID 70063330
[(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
(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
(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
(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
[(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-3-hydroxypiperidine-1-carboxylate
CID 56847571
(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,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

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-10,13-dimethyl-17-(methylcarbamoyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypiperidine-1-carboxylate?
The IUPAC name of [(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-10,13-dimethyl-17-(methylcarbamoyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypiperidine-1-carboxylate (CID 67614476) is [(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-10,13-dimethyl-17-(methylcarbamoyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for [(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-10,13-dimethyl-17-(methylcarbamoyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for [(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-10,13-dimethyl-17-(methylcarbamoyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypiperidine-1-carboxylate is CNC(=O)[C@H]1CC[C@]2(N)[C@@H]3CC[C@@H]4C[C@@H](OC(=O)N5CCCC(O)C5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-10,13-dimethyl-17-(methylcarbamoyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypiperidine-1-carboxylate?
The InChIKey is TWVGSDIJSPMYTP-NEBLCESCSA-N. The full InChI is InChI=1S/C27H45N3O4/c1-25-11-8-19(34-24(33)30-14-4-5-18(31)16-30)15-17(25)6-7-21-20(25)9-12-26(2)22(23(32)29-3)10-13-27(21,26)28/h17-22,31H,4-16,28H2,1-3H3,(H,29,32)/t17-,18?,19+,20+,21-,22-,25+,26-,27+/m1/s1.
What are the key properties of [(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-10,13-dimethyl-17-(methylcarbamoyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypiperidine-1-carboxylate?
[(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-10,13-dimethyl-17-(methylcarbamoyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypiperidine-1-carboxylate has a molecular weight of 475.67 g/mol, XLogP of 3.43, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-10,13-dimethyl-17-(methylcarbamoyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 67614476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).