lithium (8R,9S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-olate

C24H35LiO3 — CID 135050176

About lithium (8R,9S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-olate

lithium (8R,9S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-olate (PubChem CID 135050176) has the molecular formula C24H35LiO3 and a molecular weight of 378.48 g/mol. Its IUPAC name is lithium (8R,9S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-olate.

Molecular Properties

• Compound Name: lithium (8R,9S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-olate
• PubChem CID: 135050176
• Molecular Formula: C24H35LiO3
• Molecular Weight: 378.48 g/mol
• Exact Mass: 378.27
• IUPAC Name: lithium (8R,9S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-olate
• SMILES: C[C@]12CCC(OC3CCCCO3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C([O-])=CC[C@@H]12.[Li+]
• InChI: InChI=1S/C24H36O3.Li/c1-23-12-10-17(27-22-5-3-4-14-26-22)15-16(23)6-7-18-19-8-9-21(25)24(19,2)13-11-20(18)23;/h6,9,17-20,22,25H,3-5,7-8,10-15H2,1-2H3;/q;+1/p-1/t17?,18-,19-,20-,22?,23-,24-;/m0./s1
• InChIKey: BWGPOCDBJWYNHJ-FXFZKGJTSA-M
• XLogP: 1.72
• TPSA: 41.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.48
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium (8R,9S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-olate?

The IUPAC name of lithium (8R,9S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-olate (CID 135050176) is lithium (8R,9S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-olate.

What is the SMILES notation for lithium (8R,9S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-olate?

The canonical SMILES for lithium (8R,9S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-olate is C[C@]12CCC(OC3CCCCO3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C([O-])=CC[C@@H]12.[Li+].

What is the InChIKey of lithium (8R,9S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-olate?

The InChIKey is BWGPOCDBJWYNHJ-FXFZKGJTSA-M. The full InChI is InChI=1S/C24H36O3.Li/c1-23-12-10-17(27-22-5-3-4-14-26-22)15-16(23)6-7-18-19-8-9-21(25)24(19,2)13-11-20(18)23;/h6,9,17-20,22,25H,3-5,7-8,10-15H2,1-2H3;/q;+1/p-1/t17?,18-,19-,20-,22?,23-,24-;/m0./s1.

What are the key properties of lithium (8R,9S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-olate?

lithium (8R,9S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-olate has a molecular weight of 378.48 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for lithium (8R,9S,10R,13S,14S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-olate is sourced from PubChem (CID 135050176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).