(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-yl) acetate

C32H52O4 — CID 76806424

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-yl) acetate

(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-yl) acetate (PubChem CID 76806424) has the molecular formula C32H52O4 and a molecular weight of 500.76 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-yl) acetate.

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-yl) acetate
• PubChem CID: 76806424
• Molecular Formula: C32H52O4
• Molecular Weight: 500.76 g/mol
• Exact Mass: 500.39
• 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-yl) acetate
• SMILES: CC(=O)OC1CCC2(C)C(CCC3(C)C2C(OO)C=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C
• InChI: InChI=1S/C32H52O4/c1-19-10-13-29(6)16-17-31(8)22(26(29)20(19)2)18-23(36-34)27-30(7)14-12-25(35-21(3)33)28(4,5)24(30)11-15-32(27,31)9/h18-20,23-27,34H,10-17H2,1-9H3
• InChIKey: BDOWVGURUZGRQP-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.76
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
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 (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-yl) acetate?

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-yl) acetate (CID 76806424) 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-yl) acetate.

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-yl) acetate?

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-yl) acetate is CC(=O)OC1CCC2(C)C(CCC3(C)C2C(OO)C=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C.

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-yl) acetate?

The InChIKey is BDOWVGURUZGRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O4/c1-19-10-13-29(6)16-17-31(8)22(26(29)20(19)2)18-23(36-34)27-30(7)14-12-25(35-21(3)33)28(4,5)24(30)11-15-32(27,31)9/h18-20,23-27,34H,10-17H2,1-9H3.

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-yl) acetate?

(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-yl) acetate has a molecular weight of 500.76 g/mol, XLogP of 8.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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-yl) acetate is sourced from PubChem (CID 76806424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).