[(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

C29H49Cl2N3O5 — CID 70063330

About [(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

[(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 (PubChem CID 70063330) has the molecular formula C29H49Cl2N3O5 and a molecular weight of 590.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 70063330
• Molecular Formula: C29H49Cl2N3O5
• Molecular Weight: 590.63 g/mol
• Exact Mass: 589.30
• IUPAC Name: [(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
• SMILES: CNC(=O)[C@H]1CC[C@]2(N)C3CC[C@@H]4C[C@@H](OC(=O)N5CCCC(OC(C)=O)C5)CC[C@]4(C)C3CC[C@]12C.Cl.Cl
• InChI: InChI=1S/C29H47N3O5.2ClH/c1-18(33)36-21-6-5-15-32(17-21)26(35)37-20-9-12-27(2)19(16-20)7-8-23-22(27)10-13-28(3)24(25(34)31-4)11-14-29(23,28)30;;/h19-24H,5-17,30H2,1-4H3,(H,31,34);2*1H/t19-,20+,21?,22?,23?,24-,27+,28-,29+;;/m1../s1
• InChIKey: YLVVJNXAIOLIPD-MBQQMVOHSA-N
• XLogP: 4.85
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CNC(=O)[C@H]1CC[C@]2(N)C3CC[C@@H]4C[C@@H](OC(=O)N5CCCC(OC(C)=O)C5)CC[C@]4(C)C3CC[C@]12C.Cl.Cl.

What is the InChIKey of [(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?

The InChIKey is YLVVJNXAIOLIPD-MBQQMVOHSA-N. The full InChI is InChI=1S/C29H47N3O5.2ClH/c1-18(33)36-21-6-5-15-32(17-21)26(35)37-20-9-12-27(2)19(16-20)7-8-23-22(27)10-13-28(3)24(25(34)31-4)11-14-29(23,28)30;;/h19-24H,5-17,30H2,1-4H3,(H,31,34);2*1H/t19-,20+,21?,22?,23?,24-,27+,28-,29+;;/m1../s1.

What are the key properties of [(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?

[(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 has a molecular weight of 590.63 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 70063330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).