(4S,4aR,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,3,4,5,6a,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-6-one

C30H48O — CID 162890376

About (4S,4aR,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,3,4,5,6a,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-6-one

(4S,4aR,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,3,4,5,6a,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-6-one (PubChem CID 162890376) has the molecular formula C30H48O and a molecular weight of 424.71 g/mol. Its IUPAC name is (4S,4aR,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,3,4,5,6a,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-6-one.

Molecular Properties

• Compound Name: (4S,4aR,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,3,4,5,6a,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-6-one
• PubChem CID: 162890376
• Molecular Formula: C30H48O
• Molecular Weight: 424.71 g/mol
• Exact Mass: 424.37
• IUPAC Name: (4S,4aR,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,3,4,5,6a,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-6-one
• SMILES: C[C@H]1CCC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)C=C[C@]12C
• InChI: InChI=1S/C30H48O/c1-20-10-9-11-22-27(5)15-17-29(7)23-19-25(2,3)12-13-26(23,4)14-16-30(29,8)24(27)21(31)18-28(20,22)6/h14,16,20,22-24H,9-13,15,17-19H2,1-8H3/t20-,22-,23+,24-,26+,27-,28+,29-,30+/m0/s1
• InChIKey: LONJPWUFRBKLHQ-IIWBYEMSSA-N
• XLogP: 8.23
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.71
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,3,4,5,6a,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-6-one?

The IUPAC name of (4S,4aR,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,3,4,5,6a,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-6-one (CID 162890376) is (4S,4aR,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,3,4,5,6a,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-6-one.

What is the SMILES notation for (4S,4aR,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,3,4,5,6a,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-6-one?

The canonical SMILES for (4S,4aR,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,3,4,5,6a,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-6-one is C[C@H]1CCC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)C=C[C@]12C.

What is the InChIKey of (4S,4aR,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,3,4,5,6a,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-6-one?

The InChIKey is LONJPWUFRBKLHQ-IIWBYEMSSA-N. The full InChI is InChI=1S/C30H48O/c1-20-10-9-11-22-27(5)15-17-29(7)23-19-25(2,3)12-13-26(23,4)14-16-30(29,8)24(27)21(31)18-28(20,22)6/h14,16,20,22-24H,9-13,15,17-19H2,1-8H3/t20-,22-,23+,24-,26+,27-,28+,29-,30+/m0/s1.

What are the key properties of (4S,4aR,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,3,4,5,6a,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-6-one?

(4S,4aR,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,3,4,5,6a,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-6-one has a molecular weight of 424.71 g/mol, XLogP of 8.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,3,4,5,6a,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-6-one is sourced from PubChem (CID 162890376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).