13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

C27H34O3S — CID 145160715

About 13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (PubChem CID 145160715) has the molecular formula C27H34O3S and a molecular weight of 438.63 g/mol. Its IUPAC name is 13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.

Molecular Properties

• Compound Name: 13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
• PubChem CID: 145160715
• Molecular Formula: C27H34O3S
• Molecular Weight: 438.63 g/mol
• Exact Mass: 438.22
• IUPAC Name: 13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
• SMILES: CSc1ccc(C2CC3(C)C(=O)CCC3C3CCC4CC5(CCC4=C23)OCCO5)cc1
• InChI: InChI=1S/C27H34O3S/c1-26-16-22(17-3-6-19(31-2)7-4-17)25-20-11-12-27(29-13-14-30-27)15-18(20)5-8-21(25)23(26)9-10-24(26)28/h3-4,6-7,18,21-23H,5,8-16H2,1-2H3
• InChIKey: CKBSDWUCRSRNMA-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.63
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?

The IUPAC name of 13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (CID 145160715) is 13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.

What is the SMILES notation for 13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?

The canonical SMILES for 13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is CSc1ccc(C2CC3(C)C(=O)CCC3C3CCC4CC5(CCC4=C23)OCCO5)cc1.

What is the InChIKey of 13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?

The InChIKey is CKBSDWUCRSRNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O3S/c1-26-16-22(17-3-6-19(31-2)7-4-17)25-20-11-12-27(29-13-14-30-27)15-18(20)5-8-21(25)23(26)9-10-24(26)28/h3-4,6-7,18,21-23H,5,8-16H2,1-2H3.

What are the key properties of 13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?

13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one has a molecular weight of 438.63 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is sourced from PubChem (CID 145160715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).