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

C23H34O3 — CID 70796062

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

(8R,9S,13S,14S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 70796062) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
• PubChem CID: 70796062
• Molecular Formula: C23H34O3
• Molecular Weight: 358.52 g/mol
• Exact Mass: 358.25
• IUPAC Name: (8R,9S,13S,14S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
• SMILES: CCCCOc1cc2c(cc1OC)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2
• InChI: InChI=1S/C23H34O3/c1-4-5-12-26-21-13-15-6-7-17-16(18(15)14-20(21)25-3)10-11-23(2)19(17)8-9-22(23)24/h13-14,16-17,19,22,24H,4-12H2,1-3H3/t16-,17+,19-,22-,23-/m0/s1
• InChIKey: ZACQZANDHZSXAK-JIAAILLZSA-N
• XLogP: 5.09
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.52
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?

The IUPAC name of (8R,9S,13S,14S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 70796062) is (8R,9S,13S,14S,17S)-3-butoxy-2-methoxy-13-methyl-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)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?

The canonical SMILES for (8R,9S,13S,14S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is CCCCOc1cc2c(cc1OC)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2.

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

The InChIKey is ZACQZANDHZSXAK-JIAAILLZSA-N. The full InChI is InChI=1S/C23H34O3/c1-4-5-12-26-21-13-15-6-7-17-16(18(15)14-20(21)25-3)10-11-23(2)19(17)8-9-22(23)24/h13-14,16-17,19,22,24H,4-12H2,1-3H3/t16-,17+,19-,22-,23-/m0/s1.

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

(8R,9S,13S,14S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 358.52 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 70796062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).