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

C35H57BrN2O5 — CID 67897879

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

[(8R,9R,10S,13S,14S)-17-acetyloxy-16-[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]-10,13-dimethyl-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate bromide (PubChem CID 67897879) has the molecular formula C35H57BrN2O5 and a molecular weight of 665.75 g/mol. Its IUPAC name is [(8R,9R,10S,13S,14S)-17-acetyloxy-16-[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]-10,13-dimethyl-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate bromide.

Molecular Properties

• Compound Name: [(8R,9R,10S,13S,14S)-17-acetyloxy-16-[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]-10,13-dimethyl-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate bromide
• PubChem CID: 67897879
• Molecular Formula: C35H57BrN2O5
• Molecular Weight: 665.75 g/mol
• Exact Mass: 664.35
• IUPAC Name: [(8R,9R,10S,13S,14S)-17-acetyloxy-16-[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]-10,13-dimethyl-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate bromide
• SMILES: CC(=O)OC1CC2CC[C@@H]3[C@@H](CC[C@]4(C)C(OC(C)=O)C([N+]5(CC6CC6)CCCC5)C[C@@H]34)[C@@]2(C)CC1N1CCOCC1.[Br-]
• InChI: InChI=1S/C35H57N2O5.BrH/c1-23(38)41-32-19-26-9-10-27-28(35(26,4)21-30(32)36-13-17-40-18-14-36)11-12-34(3)29(27)20-31(33(34)42-24(2)39)37(15-5-6-16-37)22-25-7-8-25;/h25-33H,5-22H2,1-4H3;1H/q+1;/p-1/t26?,27-,28-,29+,30?,31?,32?,33?,34+,35+;/m1./s1
• InChIKey: GVXLPKCRSWUSSN-WIAMWWBDSA-M
• XLogP: 2.21
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.75
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(8R,9R,10S,13S,14S)-17-acetyloxy-16-[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]-10,13-dimethyl-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate bromide (CID 67897879) is [(8R,9R,10S,13S,14S)-17-acetyloxy-16-[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]-10,13-dimethyl-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate bromide.

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

The canonical SMILES for [(8R,9R,10S,13S,14S)-17-acetyloxy-16-[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]-10,13-dimethyl-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate bromide is CC(=O)OC1CC2CC[C@@H]3[C@@H](CC[C@]4(C)C(OC(C)=O)C([N+]5(CC6CC6)CCCC5)C[C@@H]34)[C@@]2(C)CC1N1CCOCC1.[Br-].

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

The InChIKey is GVXLPKCRSWUSSN-WIAMWWBDSA-M. The full InChI is InChI=1S/C35H57N2O5.BrH/c1-23(38)41-32-19-26-9-10-27-28(35(26,4)21-30(32)36-13-17-40-18-14-36)11-12-34(3)29(27)20-31(33(34)42-24(2)39)37(15-5-6-16-37)22-25-7-8-25;/h25-33H,5-22H2,1-4H3;1H/q+1;/p-1/t26?,27-,28-,29+,30?,31?,32?,33?,34+,35+;/m1./s1.

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

[(8R,9R,10S,13S,14S)-17-acetyloxy-16-[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]-10,13-dimethyl-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate bromide has a molecular weight of 665.75 g/mol, XLogP of 2.21, 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-16-[1-(cyclopropylmethyl)pyrrolidin-1-ium-1-yl]-10,13-dimethyl-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate bromide is sourced from PubChem (CID 67897879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).