(13S,17S)-3,17-dibutoxy-13-methyl-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene

C29H42O2 — CID 89372351

About (13S,17S)-3,17-dibutoxy-13-methyl-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene

(13S,17S)-3,17-dibutoxy-13-methyl-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene (PubChem CID 89372351) has the molecular formula C29H42O2 and a molecular weight of 422.65 g/mol. Its IUPAC name is (13S,17S)-3,17-dibutoxy-13-methyl-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (13S,17S)-3,17-dibutoxy-13-methyl-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene
• PubChem CID: 89372351
• Molecular Formula: C29H42O2
• Molecular Weight: 422.65 g/mol
• Exact Mass: 422.32
• IUPAC Name: (13S,17S)-3,17-dibutoxy-13-methyl-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene
• SMILES: C=CCC1=C2c3ccc(OCCCC)cc3CCC2C2CC[C@H](OCCCC)[C@@]2(C)C1
• InChI: InChI=1S/C29H42O2/c1-5-8-17-30-23-12-14-24-21(19-23)11-13-25-26-15-16-27(31-18-9-6-2)29(26,4)20-22(10-7-3)28(24)25/h7,12,14,19,25-27H,3,5-6,8-11,13,15-18,20H2,1-2,4H3/t25?,26?,27-,29-/m0/s1
• InChIKey: PVXOQVNYHYRKEG-XELBMSLBSA-N
• XLogP: 7.76
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.65
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13S,17S)-3,17-dibutoxy-13-methyl-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene?

The IUPAC name of (13S,17S)-3,17-dibutoxy-13-methyl-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene (CID 89372351) is (13S,17S)-3,17-dibutoxy-13-methyl-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for (13S,17S)-3,17-dibutoxy-13-methyl-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene?

The canonical SMILES for (13S,17S)-3,17-dibutoxy-13-methyl-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene is C=CCC1=C2c3ccc(OCCCC)cc3CCC2C2CC[C@H](OCCCC)[C@@]2(C)C1.

What is the InChIKey of (13S,17S)-3,17-dibutoxy-13-methyl-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene?

The InChIKey is PVXOQVNYHYRKEG-XELBMSLBSA-N. The full InChI is InChI=1S/C29H42O2/c1-5-8-17-30-23-12-14-24-21(19-23)11-13-25-26-15-16-27(31-18-9-6-2)29(26,4)20-22(10-7-3)28(24)25/h7,12,14,19,25-27H,3,5-6,8-11,13,15-18,20H2,1-2,4H3/t25?,26?,27-,29-/m0/s1.

What are the key properties of (13S,17S)-3,17-dibutoxy-13-methyl-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene?

(13S,17S)-3,17-dibutoxy-13-methyl-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene has a molecular weight of 422.65 g/mol, XLogP of 7.76, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,17S)-3,17-dibutoxy-13-methyl-11-prop-2-enyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 89372351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).