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

C26H40O2 — CID 70017297

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

(8R,9S,13S,14S)-13-methyl-17-octoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 70017297) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is (8R,9S,13S,14S)-13-methyl-17-octoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (8R,9S,13S,14S)-13-methyl-17-octoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 70017297
• Molecular Formula: C26H40O2
• Molecular Weight: 384.60 g/mol
• Exact Mass: 384.30
• IUPAC Name: (8R,9S,13S,14S)-13-methyl-17-octoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CCCCCCCCOC1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
• InChI: InChI=1S/C26H40O2/c1-3-4-5-6-7-8-17-28-25-14-13-24-23-11-9-19-18-20(27)10-12-21(19)22(23)15-16-26(24,25)2/h10,12,18,22-25,27H,3-9,11,13-17H2,1-2H3/t22-,23-,24+,25?,26+/m1/s1
• InChIKey: YWTOMIRNOSSLLM-GPNZQGTJSA-N
• XLogP: 6.99
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.60
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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

The IUPAC name of (8R,9S,13S,14S)-13-methyl-17-octoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 70017297) is (8R,9S,13S,14S)-13-methyl-17-octoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (8R,9S,13S,14S)-13-methyl-17-octoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is CCCCCCCCOC1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C.

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

The InChIKey is YWTOMIRNOSSLLM-GPNZQGTJSA-N. The full InChI is InChI=1S/C26H40O2/c1-3-4-5-6-7-8-17-28-25-14-13-24-23-11-9-19-18-20(27)10-12-21(19)22(23)15-16-26(24,25)2/h10,12,18,22-25,27H,3-9,11,13-17H2,1-2H3/t22-,23-,24+,25?,26+/m1/s1.

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

(8R,9S,13S,14S)-13-methyl-17-octoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 384.60 g/mol, XLogP of 6.99, 8 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-17-octoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 70017297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).