lithium (10R,13S)-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 135050353

IUPAClithium (10R,13S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-olate
SMILESC[C@]12CCC(OC3CCCCO3)CC1=CCC1C2CC[C@]2(C)C([O-])=CCC12.[Li+]
InChIInChI=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
InChIKeyBWGPOCDBJWYNHJ-IUZXRGPMSA-M
MW378.48 g/mol
LogP1.72
Rot. Bonds2

About lithium (10R,13S)-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 (10R,13S)-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 135050353) has the molecular formula C24H35LiO3 and a molecular weight of 378.48 g/mol. Its IUPAC name is lithium (10R,13S)-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 Namelithium (10R,13S)-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 CID135050353
Molecular FormulaC24H35LiO3
Molecular Weight378.48 g/mol
Exact Mass378.27
IUPAC Namelithium (10R,13S)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-olate
SMILESC[C@]12CCC(OC3CCCCO3)CC1=CCC1C2CC[C@]2(C)C([O-])=CCC12.[Li+]
InChIInChI=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
InChIKeyBWGPOCDBJWYNHJ-IUZXRGPMSA-M
XLogP1.72
TPSA41.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of lithium (10R,13S)-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 (10R,13S)-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 135050353) is lithium (10R,13S)-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 (10R,13S)-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 (10R,13S)-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=CCC1C2CC[C@]2(C)C([O-])=CCC12.[Li+].
What is the InChIKey of lithium (10R,13S)-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-IUZXRGPMSA-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 (10R,13S)-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 (10R,13S)-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 (10R,13S)-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 135050353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).