(13S,17R)-17-benzylperoxy-2-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C27H34O3 — CID 58741298

About (13S,17R)-17-benzylperoxy-2-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

(13S,17R)-17-benzylperoxy-2-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 58741298) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is (13S,17R)-17-benzylperoxy-2-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (13S,17R)-17-benzylperoxy-2-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• PubChem CID: 58741298
• Molecular Formula: C27H34O3
• Molecular Weight: 406.57 g/mol
• Exact Mass: 406.25
• IUPAC Name: (13S,17R)-17-benzylperoxy-2-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• SMILES: COc1cc2c(cc1C)CCC1C2CC[C@@]2(C)C1CC[C@H]2OOCc1ccccc1
• InChI: InChI=1S/C27H34O3/c1-18-15-20-9-10-22-21(23(20)16-25(18)28-3)13-14-27(2)24(22)11-12-26(27)30-29-17-19-7-5-4-6-8-19/h4-8,15-16,21-22,24,26H,9-14,17H2,1-3H3/t21?,22?,24?,26-,27+/m1/s1
• InChIKey: IBOXQAYBZAHLFR-WFDRBNDASA-N
• XLogP: 6.38
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.57
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13S,17R)-17-benzylperoxy-2-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The IUPAC name of (13S,17R)-17-benzylperoxy-2-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 58741298) is (13S,17R)-17-benzylperoxy-2-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for (13S,17R)-17-benzylperoxy-2-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The canonical SMILES for (13S,17R)-17-benzylperoxy-2-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is COc1cc2c(cc1C)CCC1C2CC[C@@]2(C)C1CC[C@H]2OOCc1ccccc1.

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

The InChIKey is IBOXQAYBZAHLFR-WFDRBNDASA-N. The full InChI is InChI=1S/C27H34O3/c1-18-15-20-9-10-22-21(23(20)16-25(18)28-3)13-14-27(2)24(22)11-12-26(27)30-29-17-19-7-5-4-6-8-19/h4-8,15-16,21-22,24,26H,9-14,17H2,1-3H3/t21?,22?,24?,26-,27+/m1/s1.

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

(13S,17R)-17-benzylperoxy-2-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 406.57 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,17R)-17-benzylperoxy-2-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 58741298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).