(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C24H34NO+ — CID 123403209

About (3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 123403209) has the molecular formula C24H34NO+ and a molecular weight of 352.54 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 123403209
• Molecular Formula: C24H34NO+
• Molecular Weight: 352.54 g/mol
• Exact Mass: 352.26
• IUPAC Name: (3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C([n+]3ccccc3)=CC[C@@H]12
• InChI: InChI=1S/C24H34NO/c1-23-12-10-18(26)16-17(23)6-7-19-20-8-9-22(25-14-4-3-5-15-25)24(20,2)13-11-21(19)23/h3-5,9,14-15,17-21,26H,6-8,10-13,16H2,1-2H3/q+1/t17-,18-,19-,20-,21-,23-,24-/m0/s1
• InChIKey: DMPVBKRIZBGSEE-DJKVCXMVSA-N
• XLogP: 4.83
• TPSA: 24.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.54
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
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 (3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 123403209) is (3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C([n+]3ccccc3)=CC[C@@H]12.

What is the InChIKey of (3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is DMPVBKRIZBGSEE-DJKVCXMVSA-N. The full InChI is InChI=1S/C24H34NO/c1-23-12-10-18(26)16-17(23)6-7-19-20-8-9-22(25-14-4-3-5-15-25)24(20,2)13-11-21(19)23/h3-5,9,14-15,17-21,26H,6-8,10-13,16H2,1-2H3/q+1/t17-,18-,19-,20-,21-,23-,24-/m0/s1.

What are the key properties of (3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 352.54 g/mol, XLogP of 4.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 123403209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).