(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-prop-2-enyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-ol

C28H32O2 — CID 90892085

About (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-prop-2-enyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-ol

(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-prop-2-enyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 90892085) has the molecular formula C28H32O2 and a molecular weight of 400.56 g/mol. Its IUPAC name is (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-prop-2-enyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-prop-2-enyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-ol
• PubChem CID: 90892085
• Molecular Formula: C28H32O2
• Molecular Weight: 400.56 g/mol
• Exact Mass: 400.24
• IUPAC Name: (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-prop-2-enyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-ol
• SMILES: C=CCC1(O)C=C[C@H]2[C@@H]3CCc4cc(OCc5ccccc5)ccc4[C@H]3CC[C@@]21C
• InChI: InChI=1S/C28H32O2/c1-3-15-28(29)17-14-26-25-11-9-21-18-22(30-19-20-7-5-4-6-8-20)10-12-23(21)24(25)13-16-27(26,28)2/h3-8,10,12,14,17-18,24-26,29H,1,9,11,13,15-16,19H2,2H3/t24-,25-,26+,27+,28?/m1/s1
• InChIKey: HYICSULWQQUDBC-BCNYOWNLSA-N
• XLogP: 6.20
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.56
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-prop-2-enyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-ol?

The IUPAC name of (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-prop-2-enyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 90892085) is (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-prop-2-enyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-prop-2-enyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-ol?

The canonical SMILES for (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-prop-2-enyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-ol is C=CCC1(O)C=C[C@H]2[C@@H]3CCc4cc(OCc5ccccc5)ccc4[C@H]3CC[C@@]21C.

What is the InChIKey of (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-prop-2-enyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-ol?

The InChIKey is HYICSULWQQUDBC-BCNYOWNLSA-N. The full InChI is InChI=1S/C28H32O2/c1-3-15-28(29)17-14-26-25-11-9-21-18-22(30-19-20-7-5-4-6-8-20)10-12-23(21)24(25)13-16-27(26,28)2/h3-8,10,12,14,17-18,24-26,29H,1,9,11,13,15-16,19H2,2H3/t24-,25-,26+,27+,28?/m1/s1.

What are the key properties of (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-prop-2-enyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-ol?

(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-prop-2-enyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 400.56 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-prop-2-enyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 90892085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).