3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-2-one

C30H48O2 — CID 162905399

About 3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-2-one

3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-2-one (PubChem CID 162905399) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is 3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-2-one.

Molecular Properties

• Compound Name: 3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-2-one
• PubChem CID: 162905399
• Molecular Formula: C30H48O2
• Molecular Weight: 440.71 g/mol
• Exact Mass: 440.37
• IUPAC Name: 3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-2-one
• SMILES: CC1(C)C=C2C3CCC4C5(C)CC(=O)C(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC1
• InChI: InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-23-28(6)18-21(31)24(32)26(3,4)22(28)11-12-30(23,29)8/h17,19,22-24,32H,9-16,18H2,1-8H3
• InChIKey: ZIBSCSAZBADSCK-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.71
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-2-one?

The IUPAC name of 3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-2-one (CID 162905399) is 3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-2-one.

What is the SMILES notation for 3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-2-one?

The canonical SMILES for 3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-2-one is CC1(C)C=C2C3CCC4C5(C)CC(=O)C(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC1.

What is the InChIKey of 3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-2-one?

The InChIKey is ZIBSCSAZBADSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-23-28(6)18-21(31)24(32)26(3,4)22(28)11-12-30(23,29)8/h17,19,22-24,32H,9-16,18H2,1-8H3.

What are the key properties of 3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-2-one?

3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-2-one has a molecular weight of 440.71 g/mol, XLogP of 7.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-2-one is sourced from PubChem (CID 162905399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).