[(8R,9R,10S,13S,14S)-17-acetyloxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylazepan-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrobromide

C36H60BrN2O5+ — CID 173398602

About [(8R,9R,10S,13S,14S)-17-acetyloxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylazepan-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrobromide

[(8R,9R,10S,13S,14S)-17-acetyloxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylazepan-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrobromide (PubChem CID 173398602) has the molecular formula C36H60BrN2O5+ and a molecular weight of 680.79 g/mol. Its IUPAC name is [(8R,9R,10S,13S,14S)-17-acetyloxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylazepan-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrobromide.

Molecular Properties

• Compound Name: [(8R,9R,10S,13S,14S)-17-acetyloxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylazepan-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrobromide
• PubChem CID: 173398602
• Molecular Formula: C36H60BrN2O5+
• Molecular Weight: 680.79 g/mol
• Exact Mass: 679.37
• IUPAC Name: [(8R,9R,10S,13S,14S)-17-acetyloxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylazepan-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrobromide
• SMILES: Br.C=CC[N+]1(C2C[C@H]3[C@@H]4CCC5CC(OC(C)=O)C(N6CCOCC6)C[C@]5(C)[C@@H]4CC[C@]3(C)C2OC(C)=O)CCCCCC1
• InChI: InChI=1S/C36H59N2O5.BrH/c1-6-17-38(18-9-7-8-10-19-38)32-23-30-28-12-11-27-22-33(42-25(2)39)31(37-15-20-41-21-16-37)24-36(27,5)29(28)13-14-35(30,4)34(32)43-26(3)40;/h6,27-34H,1,7-24H2,2-5H3;1H/q+1;/t27?,28-,29-,30+,31?,32?,33?,34?,35+,36+;/m1./s1
• InChIKey: SWFDEIVQHWCZCF-MHLYKDGKSA-N
• XLogP: 6.34
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.79
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10S,13S,14S)-17-acetyloxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylazepan-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrobromide?

The IUPAC name of [(8R,9R,10S,13S,14S)-17-acetyloxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylazepan-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrobromide (CID 173398602) is [(8R,9R,10S,13S,14S)-17-acetyloxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylazepan-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrobromide.

What is the SMILES notation for [(8R,9R,10S,13S,14S)-17-acetyloxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylazepan-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrobromide?

The canonical SMILES for [(8R,9R,10S,13S,14S)-17-acetyloxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylazepan-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrobromide is Br.C=CC[N+]1(C2C[C@H]3[C@@H]4CCC5CC(OC(C)=O)C(N6CCOCC6)C[C@]5(C)[C@@H]4CC[C@]3(C)C2OC(C)=O)CCCCCC1.

What is the InChIKey of [(8R,9R,10S,13S,14S)-17-acetyloxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylazepan-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrobromide?

The InChIKey is SWFDEIVQHWCZCF-MHLYKDGKSA-N. The full InChI is InChI=1S/C36H59N2O5.BrH/c1-6-17-38(18-9-7-8-10-19-38)32-23-30-28-12-11-27-22-33(42-25(2)39)31(37-15-20-41-21-16-37)24-36(27,5)29(28)13-14-35(30,4)34(32)43-26(3)40;/h6,27-34H,1,7-24H2,2-5H3;1H/q+1;/t27?,28-,29-,30+,31?,32?,33?,34?,35+,36+;/m1./s1.

What are the key properties of [(8R,9R,10S,13S,14S)-17-acetyloxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylazepan-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrobromide?

[(8R,9R,10S,13S,14S)-17-acetyloxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylazepan-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrobromide has a molecular weight of 680.79 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9R,10S,13S,14S)-17-acetyloxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylazepan-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrobromide is sourced from PubChem (CID 173398602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).