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

C31H47ClN2O5 — CID 86754198

About 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

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 (PubChem CID 86754198) has the molecular formula C31H47ClN2O5 and a molecular weight of 563.18 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 86754198
• Molecular Formula: C31H47ClN2O5
• Molecular Weight: 563.18 g/mol
• Exact Mass: 562.32
• IUPAC Name: 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
• SMILES: COC(=O)[C@H]1CC[C@]2(N)[C@@H]3CC[C@@H]4C[C@@H](OC(=O)NC(CO)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.Cl
• InChI: InChI=1S/C31H46N2O5.ClH/c1-29-14-11-23(38-28(36)33-22(19-34)17-20-7-5-4-6-8-20)18-21(29)9-10-25-24(29)12-15-30(2)26(27(35)37-3)13-16-31(25,30)32;/h4-8,21-26,34H,9-19,32H2,1-3H3,(H,33,36);1H/t21-,22?,23+,24+,25-,26-,29+,30-,31+;/m1./s1
• InChIKey: HLTKSWAHGQUSRI-NITRXZCMSA-N
• XLogP: 5.02
• TPSA: 110.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.18
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)[C@H]1CC[C@]2(N)[C@@H]3CC[C@@H]4C[C@@H](OC(=O)NC(CO)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.

What is the InChIKey of 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?

The InChIKey is HLTKSWAHGQUSRI-NITRXZCMSA-N. The full InChI is InChI=1S/C31H46N2O5.ClH/c1-29-14-11-23(38-28(36)33-22(19-34)17-20-7-5-4-6-8-20)18-21(29)9-10-25-24(29)12-15-30(2)26(27(35)37-3)13-16-31(25,30)32;/h4-8,21-26,34H,9-19,32H2,1-3H3,(H,33,36);1H/t21-,22?,23+,24+,25-,26-,29+,30-,31+;/m1./s1.

What are the key properties of 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?

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 has a molecular weight of 563.18 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 86754198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).