14-hydroperoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol

C30H50O3 — CID 85200569

About 14-hydroperoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol

14-hydroperoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol (PubChem CID 85200569) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is 14-hydroperoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol.

Molecular Properties

• Compound Name: 14-hydroperoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
• PubChem CID: 85200569
• Molecular Formula: C30H50O3
• Molecular Weight: 458.73 g/mol
• Exact Mass: 458.38
• IUPAC Name: 14-hydroperoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
• SMILES: CC1CCC2(C)CCC3(C)C(=CC(OO)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C
• InChI: InChI=1S/C30H50O3/c1-18-9-12-27(5)15-16-29(7)20(24(27)19(18)2)17-21(33-32)25-28(6)13-11-23(31)26(3,4)22(28)10-14-30(25,29)8/h17-19,21-25,31-32H,9-16H2,1-8H3
• InChIKey: KXDKZPWSWPNPHQ-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.73
LogP ≤ 5	7.49
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 14-hydroperoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol?

The IUPAC name of 14-hydroperoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol (CID 85200569) is 14-hydroperoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol.

What is the SMILES notation for 14-hydroperoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol?

The canonical SMILES for 14-hydroperoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol is CC1CCC2(C)CCC3(C)C(=CC(OO)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C.

What is the InChIKey of 14-hydroperoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol?

The InChIKey is KXDKZPWSWPNPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O3/c1-18-9-12-27(5)15-16-29(7)20(24(27)19(18)2)17-21(33-32)25-28(6)13-11-23(31)26(3,4)22(28)10-14-30(25,29)8/h17-19,21-25,31-32H,9-16H2,1-8H3.

What are the key properties of 14-hydroperoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol?

14-hydroperoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol has a molecular weight of 458.73 g/mol, XLogP of 7.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-hydroperoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol is sourced from PubChem (CID 85200569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).