(4aR,6aS,6aR,6bR,8S,8aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-3-one

C30H48O2 — CID 162912965

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

(4aR,6aS,6aR,6bR,8S,8aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-3-one (PubChem CID 162912965) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is (4aR,6aS,6aR,6bR,8S,8aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-3-one.

Molecular Properties

• Compound Name: (4aR,6aS,6aR,6bR,8S,8aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-3-one
• PubChem CID: 162912965
• Molecular Formula: C30H48O2
• Molecular Weight: 440.71 g/mol
• Exact Mass: 440.37
• IUPAC Name: (4aR,6aS,6aR,6bR,8S,8aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-3-one
• SMILES: CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(C)CC1
• InChI: InChI=1S/C30H48O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h17,19,21-22,24,32H,9-16,18H2,1-8H3/t19-,21+,22-,24+,27+,28+,29-,30-/m1/s1
• InChIKey: AAJFNYRQUWRBAC-KYTLCMSRSA-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 (4aR,6aS,6aR,6bR,8S,8aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-3-one?

The IUPAC name of (4aR,6aS,6aR,6bR,8S,8aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-3-one (CID 162912965) is (4aR,6aS,6aR,6bR,8S,8aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-3-one.

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

The canonical SMILES for (4aR,6aS,6aR,6bR,8S,8aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-3-one is CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(C)CC1.

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

The InChIKey is AAJFNYRQUWRBAC-KYTLCMSRSA-N. The full InChI is InChI=1S/C30H48O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h17,19,21-22,24,32H,9-16,18H2,1-8H3/t19-,21+,22-,24+,27+,28+,29-,30-/m1/s1.

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

(4aR,6aS,6aR,6bR,8S,8aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-3-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 (4aR,6aS,6aR,6bR,8S,8aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-3-one is sourced from PubChem (CID 162912965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).