1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-piperidin-1-ium-1-ylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C26H40NO+ — CID 99572607

About 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-piperidin-1-ium-1-ylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-piperidin-1-ium-1-ylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 99572607) has the molecular formula C26H40NO+ and a molecular weight of 382.61 g/mol. Its IUPAC name is 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-piperidin-1-ium-1-ylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-piperidin-1-ium-1-ylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 99572607
• Molecular Formula: C26H40NO+
• Molecular Weight: 382.61 g/mol
• Exact Mass: 382.31
• IUPAC Name: 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-piperidin-1-ium-1-ylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=[N+]5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C26H40NO/c1-18(28)22-9-10-23-21-8-7-19-17-20(27-15-5-4-6-16-27)11-13-25(19,2)24(21)12-14-26(22,23)3/h17,21-24H,4-16H2,1-3H3/q+1/t21-,22+,23-,24-,25-,26+/m0/s1
• InChIKey: LTBNRQAXXPRPMN-FBQZJRKBSA-N
• XLogP: 5.79
• TPSA: 20.08 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.61
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-piperidin-1-ium-1-ylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-piperidin-1-ium-1-ylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 99572607) is 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-piperidin-1-ium-1-ylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-piperidin-1-ium-1-ylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-piperidin-1-ium-1-ylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=[N+]5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-piperidin-1-ium-1-ylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is LTBNRQAXXPRPMN-FBQZJRKBSA-N. The full InChI is InChI=1S/C26H40NO/c1-18(28)22-9-10-23-21-8-7-19-17-20(27-15-5-4-6-16-27)11-13-25(19,2)24(21)12-14-26(22,23)3/h17,21-24H,4-16H2,1-3H3/q+1/t21-,22+,23-,24-,25-,26+/m0/s1.

What are the key properties of 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-piperidin-1-ium-1-ylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-piperidin-1-ium-1-ylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 382.61 g/mol, XLogP of 5.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-piperidin-1-ium-1-ylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 99572607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).