(8R,9S,13S,14S,17S)-2-(2-methoxyethoxy)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C28H36O4 — CID 66858518

About (8R,9S,13S,14S,17S)-2-(2-methoxyethoxy)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(8R,9S,13S,14S,17S)-2-(2-methoxyethoxy)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 66858518) has the molecular formula C28H36O4 and a molecular weight of 436.59 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-2-(2-methoxyethoxy)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,17S)-2-(2-methoxyethoxy)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
• PubChem CID: 66858518
• Molecular Formula: C28H36O4
• Molecular Weight: 436.59 g/mol
• Exact Mass: 436.26
• IUPAC Name: (8R,9S,13S,14S,17S)-2-(2-methoxyethoxy)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
• SMILES: COCCOc1cc2c(cc1OCc1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
• InChI: InChI=1S/C28H36O4/c1-28-13-12-21-22(24(28)10-11-27(28)29)9-8-20-16-25(32-18-19-6-4-3-5-7-19)26(17-23(20)21)31-15-14-30-2/h3-7,16-17,21-22,24,27,29H,8-15,18H2,1-2H3/t21-,22+,24-,27-,28-/m0/s1
• InChIKey: YPMSLDZLXFUTAY-MPZABAISSA-N
• XLogP: 5.51
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.59
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-2-(2-methoxyethoxy)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?

The IUPAC name of (8R,9S,13S,14S,17S)-2-(2-methoxyethoxy)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 66858518) is (8R,9S,13S,14S,17S)-2-(2-methoxyethoxy)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for (8R,9S,13S,14S,17S)-2-(2-methoxyethoxy)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?

The canonical SMILES for (8R,9S,13S,14S,17S)-2-(2-methoxyethoxy)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is COCCOc1cc2c(cc1OCc1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.

What is the InChIKey of (8R,9S,13S,14S,17S)-2-(2-methoxyethoxy)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?

The InChIKey is YPMSLDZLXFUTAY-MPZABAISSA-N. The full InChI is InChI=1S/C28H36O4/c1-28-13-12-21-22(24(28)10-11-27(28)29)9-8-20-16-25(32-18-19-6-4-3-5-7-19)26(17-23(20)21)31-15-14-30-2/h3-7,16-17,21-22,24,27,29H,8-15,18H2,1-2H3/t21-,22+,24-,27-,28-/m0/s1.

What are the key properties of (8R,9S,13S,14S,17S)-2-(2-methoxyethoxy)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?

(8R,9S,13S,14S,17S)-2-(2-methoxyethoxy)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 436.59 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,17S)-2-(2-methoxyethoxy)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 66858518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).