[(8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate

C28H34F2O4 — CID 14801344

About [(8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate

[(8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate (PubChem CID 14801344) has the molecular formula C28H34F2O4 and a molecular weight of 472.57 g/mol. Its IUPAC name is [(8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate.

Molecular Properties

• Compound Name: [(8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate
• PubChem CID: 14801344
• Molecular Formula: C28H34F2O4
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.24
• IUPAC Name: [(8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate
• SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43C(F)F)OCCO5)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1
• InChI: InChI=1S/C28H34F2O4/c1-26-12-11-22-20(21(26)9-10-23(26)34-24(31)18-5-3-2-4-6-18)8-7-19-17-27(32-15-16-33-27)13-14-28(19,22)25(29)30/h2-7,20-23,25H,8-17H2,1H3/t20-,21-,22-,23-,26-,28+/m0/s1
• InChIKey: OQUPJSPMWNWQJE-NYSXRXLASA-N
• XLogP: 6.16
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	6.16
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 [(8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate?

The IUPAC name of [(8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate (CID 14801344) is [(8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate.

What is the SMILES notation for [(8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate?

The canonical SMILES for [(8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate is C[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43C(F)F)OCCO5)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1.

What is the InChIKey of [(8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate?

The InChIKey is OQUPJSPMWNWQJE-NYSXRXLASA-N. The full InChI is InChI=1S/C28H34F2O4/c1-26-12-11-22-20(21(26)9-10-23(26)34-24(31)18-5-3-2-4-6-18)8-7-19-17-27(32-15-16-33-27)13-14-28(19,22)25(29)30/h2-7,20-23,25H,8-17H2,1H3/t20-,21-,22-,23-,26-,28+/m0/s1.

What are the key properties of [(8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate?

[(8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate has a molecular weight of 472.57 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate is sourced from PubChem (CID 14801344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).