17-(6-hydroperoxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C30H50O3 — CID 163066464

About 17-(6-hydroperoxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

17-(6-hydroperoxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 163066464) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is 17-(6-hydroperoxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 17-(6-hydroperoxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 163066464
• Molecular Formula: C30H50O3
• Molecular Weight: 458.73 g/mol
• Exact Mass: 458.38
• IUPAC Name: 17-(6-hydroperoxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC(CC=CC(C)(C)OO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3
• InChI: InChI=1S/C30H50O3/c1-20(10-9-16-26(2,3)33-32)21-13-18-30(8)23-11-12-24-27(4,5)25(31)15-17-28(24,6)22(23)14-19-29(21,30)7/h9,16,20-21,24-25,31-32H,10-15,17-19H2,1-8H3
• InChIKey: TXUMQRMGEPNFCA-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.73
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(6-hydroperoxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of 17-(6-hydroperoxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 163066464) is 17-(6-hydroperoxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for 17-(6-hydroperoxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for 17-(6-hydroperoxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(CC=CC(C)(C)OO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3.

What is the InChIKey of 17-(6-hydroperoxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is TXUMQRMGEPNFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O3/c1-20(10-9-16-26(2,3)33-32)21-13-18-30(8)23-11-12-24-27(4,5)25(31)15-17-28(24,6)22(23)14-19-29(21,30)7/h9,16,20-21,24-25,31-32H,10-15,17-19H2,1-8H3.

What are the key properties of 17-(6-hydroperoxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

17-(6-hydroperoxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 458.73 g/mol, XLogP of 7.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(6-hydroperoxy-6-methylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 163066464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).