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

C22H32O3 — CID 91308824

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

(8R,9S,13S,14S,17S)-3-butylperoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 91308824) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-3-butylperoxy-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-butylperoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
• PubChem CID: 91308824
• Molecular Formula: C22H32O3
• Molecular Weight: 344.50 g/mol
• Exact Mass: 344.24
• IUPAC Name: (8R,9S,13S,14S,17S)-3-butylperoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
• SMILES: CCCCOOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
• InChI: InChI=1S/C22H32O3/c1-3-4-13-24-25-16-6-8-17-15(14-16)5-7-19-18(17)11-12-22(2)20(19)9-10-21(22)23/h6,8,14,18-21,23H,3-5,7,9-13H2,1-2H3/t18-,19-,20+,21+,22+/m1/s1
• InChIKey: PRWXGXBKBDCGNU-AANPDWTMSA-N
• XLogP: 5.01
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.50
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-3-butylperoxy-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-butylperoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 91308824) is (8R,9S,13S,14S,17S)-3-butylperoxy-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-butylperoxy-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-butylperoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is CCCCOOc1ccc2c(c1)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)-3-butylperoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?

The InChIKey is PRWXGXBKBDCGNU-AANPDWTMSA-N. The full InChI is InChI=1S/C22H32O3/c1-3-4-13-24-25-16-6-8-17-15(14-16)5-7-19-18(17)11-12-22(2)20(19)9-10-21(22)23/h6,8,14,18-21,23H,3-5,7,9-13H2,1-2H3/t18-,19-,20+,21+,22+/m1/s1.

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

(8R,9S,13S,14S,17S)-3-butylperoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 344.50 g/mol, XLogP of 5.01, 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-butylperoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 91308824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).