[(8R,9R,10S,13S,14S)-17-acetyloxy-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-10,13-dimethyl-16-(1-methylpyrrolidin-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

C35H57N2O6+ — CID 67684259

About [(8R,9R,10S,13S,14S)-17-acetyloxy-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-10,13-dimethyl-16-(1-methylpyrrolidin-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

[(8R,9R,10S,13S,14S)-17-acetyloxy-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-10,13-dimethyl-16-(1-methylpyrrolidin-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 (PubChem CID 67684259) has the molecular formula C35H57N2O6+ and a molecular weight of 601.85 g/mol. Its IUPAC name is [(8R,9R,10S,13S,14S)-17-acetyloxy-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-10,13-dimethyl-16-(1-methylpyrrolidin-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.

Molecular Properties

• Compound Name: [(8R,9R,10S,13S,14S)-17-acetyloxy-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-10,13-dimethyl-16-(1-methylpyrrolidin-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
• PubChem CID: 67684259
• Molecular Formula: C35H57N2O6+
• Molecular Weight: 601.85 g/mol
• Exact Mass: 601.42
• IUPAC Name: [(8R,9R,10S,13S,14S)-17-acetyloxy-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-10,13-dimethyl-16-(1-methylpyrrolidin-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
• SMILES: CC(=O)OC1CC2CC[C@@H]3[C@@H](CC[C@]4(C)C(OC(C)=O)C([N+]5(C)CCCC5)C[C@@H]34)[C@@]2(C)CC1N1CCC2(CC1)OCCO2
• InChI: InChI=1S/C35H57N2O6/c1-23(38)42-31-20-25-8-9-26-27(34(25,4)22-29(31)36-14-12-35(13-15-36)40-18-19-41-35)10-11-33(3)28(26)21-30(32(33)43-24(2)39)37(5)16-6-7-17-37/h25-32H,6-22H2,1-5H3/q+1/t25?,26-,27-,28+,29?,30?,31?,32?,33+,34+/m1/s1
• InChIKey: KGBUBIFZNVKNES-LXYUSPPESA-N
• XLogP: 4.93
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.85
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-10,13-dimethyl-16-(1-methylpyrrolidin-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?

The IUPAC name of [(8R,9R,10S,13S,14S)-17-acetyloxy-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-10,13-dimethyl-16-(1-methylpyrrolidin-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 (CID 67684259) is [(8R,9R,10S,13S,14S)-17-acetyloxy-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-10,13-dimethyl-16-(1-methylpyrrolidin-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.

What is the SMILES notation for [(8R,9R,10S,13S,14S)-17-acetyloxy-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-10,13-dimethyl-16-(1-methylpyrrolidin-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?

The canonical SMILES for [(8R,9R,10S,13S,14S)-17-acetyloxy-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-10,13-dimethyl-16-(1-methylpyrrolidin-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 is CC(=O)OC1CC2CC[C@@H]3[C@@H](CC[C@]4(C)C(OC(C)=O)C([N+]5(C)CCCC5)C[C@@H]34)[C@@]2(C)CC1N1CCC2(CC1)OCCO2.

What is the InChIKey of [(8R,9R,10S,13S,14S)-17-acetyloxy-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-10,13-dimethyl-16-(1-methylpyrrolidin-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?

The InChIKey is KGBUBIFZNVKNES-LXYUSPPESA-N. The full InChI is InChI=1S/C35H57N2O6/c1-23(38)42-31-20-25-8-9-26-27(34(25,4)22-29(31)36-14-12-35(13-15-36)40-18-19-41-35)10-11-33(3)28(26)21-30(32(33)43-24(2)39)37(5)16-6-7-17-37/h25-32H,6-22H2,1-5H3/q+1/t25?,26-,27-,28+,29?,30?,31?,32?,33+,34+/m1/s1.

What are the key properties of [(8R,9R,10S,13S,14S)-17-acetyloxy-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-10,13-dimethyl-16-(1-methylpyrrolidin-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?

[(8R,9R,10S,13S,14S)-17-acetyloxy-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-10,13-dimethyl-16-(1-methylpyrrolidin-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 has a molecular weight of 601.85 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9R,10S,13S,14S)-17-acetyloxy-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-10,13-dimethyl-16-(1-methylpyrrolidin-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 is sourced from PubChem (CID 67684259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).