17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C27H42O4 — CID 163186031

About 17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 163186031) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is 17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 163186031
• Molecular Formula: C27H42O4
• Molecular Weight: 430.63 g/mol
• Exact Mass: 430.31
• IUPAC Name: 17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES: C=C(C)C(CC[C@@H](C)C1CCC2C3CC(O)C4=CC(=O)CCC4(C)C3CCC21C)OO
• InChI: InChI=1S/C27H42O4/c1-16(2)25(31-30)9-6-17(3)20-7-8-21-19-15-24(29)23-14-18(28)10-12-27(23,5)22(19)11-13-26(20,21)4/h14,17,19-22,24-25,29-30H,1,6-13,15H2,2-5H3/t17-,19?,20?,21?,22?,24?,25?,26?,27?/m1/s1
• InChIKey: ZCYAJVHKULICIB-RPWKCJOISA-N
• XLogP: 5.96
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.63
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of 17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 163186031) is 17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for 17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C=C(C)C(CC[C@@H](C)C1CCC2C3CC(O)C4=CC(=O)CCC4(C)C3CCC21C)OO.

What is the InChIKey of 17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is ZCYAJVHKULICIB-RPWKCJOISA-N. The full InChI is InChI=1S/C27H42O4/c1-16(2)25(31-30)9-6-17(3)20-7-8-21-19-15-24(29)23-14-18(28)10-12-27(23,5)22(19)11-13-26(20,21)4/h14,17,19-22,24-25,29-30H,1,6-13,15H2,2-5H3/t17-,19?,20?,21?,22?,24?,25?,26?,27?/m1/s1.

What are the key properties of 17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 430.63 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 163186031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).