(4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-2,4a,5,6,6a,7,8,11,12,13,14,14a-dodecahydro-1H-picen-3-one

C30H48O — CID 102587960

About (4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-2,4a,5,6,6a,7,8,11,12,13,14,14a-dodecahydro-1H-picen-3-one

(4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-2,4a,5,6,6a,7,8,11,12,13,14,14a-dodecahydro-1H-picen-3-one (PubChem CID 102587960) has the molecular formula C30H48O and a molecular weight of 424.71 g/mol. Its IUPAC name is (4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-2,4a,5,6,6a,7,8,11,12,13,14,14a-dodecahydro-1H-picen-3-one.

Molecular Properties

• Compound Name: (4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-2,4a,5,6,6a,7,8,11,12,13,14,14a-dodecahydro-1H-picen-3-one
• PubChem CID: 102587960
• Molecular Formula: C30H48O
• Molecular Weight: 424.71 g/mol
• Exact Mass: 424.37
• IUPAC Name: (4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-2,4a,5,6,6a,7,8,11,12,13,14,14a-dodecahydro-1H-picen-3-one
• SMILES: CC1(C)C=C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@]2(C)CC1
• InChI: InChI=1S/C30H48O/c1-25(2)17-18-27(5)20(19-25)11-15-29(7)22(27)9-10-23-28(6)14-13-24(31)26(3,4)21(28)12-16-30(23,29)8/h19,21-23H,9-18H2,1-8H3/t21-,22+,23+,27-,28-,29+,30+/m0/s1
• InChIKey: YVBDKBSSVHMQTJ-AHNCAJPUSA-N
• XLogP: 8.38
• 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	8.38
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 (4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-2,4a,5,6,6a,7,8,11,12,13,14,14a-dodecahydro-1H-picen-3-one?

The IUPAC name of (4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-2,4a,5,6,6a,7,8,11,12,13,14,14a-dodecahydro-1H-picen-3-one (CID 102587960) is (4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-2,4a,5,6,6a,7,8,11,12,13,14,14a-dodecahydro-1H-picen-3-one.

What is the SMILES notation for (4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-2,4a,5,6,6a,7,8,11,12,13,14,14a-dodecahydro-1H-picen-3-one?

The canonical SMILES for (4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-2,4a,5,6,6a,7,8,11,12,13,14,14a-dodecahydro-1H-picen-3-one is CC1(C)C=C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@]2(C)CC1.

What is the InChIKey of (4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-2,4a,5,6,6a,7,8,11,12,13,14,14a-dodecahydro-1H-picen-3-one?

The InChIKey is YVBDKBSSVHMQTJ-AHNCAJPUSA-N. The full InChI is InChI=1S/C30H48O/c1-25(2)17-18-27(5)20(19-25)11-15-29(7)22(27)9-10-23-28(6)14-13-24(31)26(3,4)21(28)12-16-30(23,29)8/h19,21-23H,9-18H2,1-8H3/t21-,22+,23+,27-,28-,29+,30+/m0/s1.

What are the key properties of (4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-2,4a,5,6,6a,7,8,11,12,13,14,14a-dodecahydro-1H-picen-3-one?

(4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-2,4a,5,6,6a,7,8,11,12,13,14,14a-dodecahydro-1H-picen-3-one has a molecular weight of 424.71 g/mol, XLogP of 8.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-2,4a,5,6,6a,7,8,11,12,13,14,14a-dodecahydro-1H-picen-3-one is sourced from PubChem (CID 102587960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).