(8'R,9'S,13'S,14'S)-13'-methyl-3'-(2-phenylethenyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]

C28H32O2 — CID 123378745

About (8'R,9'S,13'S,14'S)-13'-methyl-3'-(2-phenylethenyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]

(8'R,9'S,13'S,14'S)-13'-methyl-3'-(2-phenylethenyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene] (PubChem CID 123378745) has the molecular formula C28H32O2 and a molecular weight of 400.56 g/mol. Its IUPAC name is (8'R,9'S,13'S,14'S)-13'-methyl-3'-(2-phenylethenyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene].

Molecular Properties

• Compound Name: (8'R,9'S,13'S,14'S)-13'-methyl-3'-(2-phenylethenyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
• PubChem CID: 123378745
• Molecular Formula: C28H32O2
• Molecular Weight: 400.56 g/mol
• Exact Mass: 400.24
• IUPAC Name: (8'R,9'S,13'S,14'S)-13'-methyl-3'-(2-phenylethenyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
• SMILES: C[C@]12CC[C@@H]3c4ccc(C=Cc5ccccc5)cc4CC[C@H]3[C@@H]1CCC21OCCO1
• InChI: InChI=1S/C28H32O2/c1-27-15-13-24-23-11-9-21(8-7-20-5-3-2-4-6-20)19-22(23)10-12-25(24)26(27)14-16-28(27)29-17-18-30-28/h2-9,11,19,24-26H,10,12-18H2,1H3/t24-,25-,26+,27+/m1/s1
• InChIKey: GNBHDQOLQUBYLV-XDZXDJIYSA-N
• XLogP: 6.46
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.56
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8'R,9'S,13'S,14'S)-13'-methyl-3'-(2-phenylethenyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]?

The IUPAC name of (8'R,9'S,13'S,14'S)-13'-methyl-3'-(2-phenylethenyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene] (CID 123378745) is (8'R,9'S,13'S,14'S)-13'-methyl-3'-(2-phenylethenyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene].

What is the SMILES notation for (8'R,9'S,13'S,14'S)-13'-methyl-3'-(2-phenylethenyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]?

The canonical SMILES for (8'R,9'S,13'S,14'S)-13'-methyl-3'-(2-phenylethenyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene] is C[C@]12CC[C@@H]3c4ccc(C=Cc5ccccc5)cc4CC[C@H]3[C@@H]1CCC21OCCO1.

What is the InChIKey of (8'R,9'S,13'S,14'S)-13'-methyl-3'-(2-phenylethenyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]?

The InChIKey is GNBHDQOLQUBYLV-XDZXDJIYSA-N. The full InChI is InChI=1S/C28H32O2/c1-27-15-13-24-23-11-9-21(8-7-20-5-3-2-4-6-20)19-22(23)10-12-25(24)26(27)14-16-28(27)29-17-18-30-28/h2-9,11,19,24-26H,10,12-18H2,1H3/t24-,25-,26+,27+/m1/s1.

What are the key properties of (8'R,9'S,13'S,14'S)-13'-methyl-3'-(2-phenylethenyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]?

(8'R,9'S,13'S,14'S)-13'-methyl-3'-(2-phenylethenyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene] has a molecular weight of 400.56 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8'R,9'S,13'S,14'S)-13'-methyl-3'-(2-phenylethenyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene] is sourced from PubChem (CID 123378745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).