(6aR,6bS,8aR,9R,12S,12aR,14aR,14bR)-4,4,6a,6b,9,12,14b-heptamethyl-11-methylidene-1,2,6,7,8,8a,9,10,12,12a,14,14a-dodecahydropicen-3-one

C30H44O — CID 162820699

About (6aR,6bS,8aR,9R,12S,12aR,14aR,14bR)-4,4,6a,6b,9,12,14b-heptamethyl-11-methylidene-1,2,6,7,8,8a,9,10,12,12a,14,14a-dodecahydropicen-3-one

(6aR,6bS,8aR,9R,12S,12aR,14aR,14bR)-4,4,6a,6b,9,12,14b-heptamethyl-11-methylidene-1,2,6,7,8,8a,9,10,12,12a,14,14a-dodecahydropicen-3-one (PubChem CID 162820699) has the molecular formula C30H44O and a molecular weight of 420.68 g/mol. Its IUPAC name is (6aR,6bS,8aR,9R,12S,12aR,14aR,14bR)-4,4,6a,6b,9,12,14b-heptamethyl-11-methylidene-1,2,6,7,8,8a,9,10,12,12a,14,14a-dodecahydropicen-3-one.

Molecular Properties

• Compound Name: (6aR,6bS,8aR,9R,12S,12aR,14aR,14bR)-4,4,6a,6b,9,12,14b-heptamethyl-11-methylidene-1,2,6,7,8,8a,9,10,12,12a,14,14a-dodecahydropicen-3-one
• PubChem CID: 162820699
• Molecular Formula: C30H44O
• Molecular Weight: 420.68 g/mol
• Exact Mass: 420.34
• IUPAC Name: (6aR,6bS,8aR,9R,12S,12aR,14aR,14bR)-4,4,6a,6b,9,12,14b-heptamethyl-11-methylidene-1,2,6,7,8,8a,9,10,12,12a,14,14a-dodecahydropicen-3-one
• SMILES: C=C1C[C@@H](C)[C@H]2CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CCC(=O)C(C)(C)C5=CC[C@]43C)[C@H]2[C@@H]1C
• InChI: InChI=1S/C30H44O/c1-18-17-19(2)21-11-15-29(7)22(26(21)20(18)3)9-10-24-28(6)14-13-25(31)27(4,5)23(28)12-16-30(24,29)8/h9,12,19-21,24,26H,1,10-11,13-17H2,2-8H3/t19-,20-,21-,24+,26+,28+,29-,30-/m1/s1
• InChIKey: SYNMJXGOQICKSJ-AAFNAFDESA-N
• XLogP: 7.93
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.68
LogP ≤ 5	7.93
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 (6aR,6bS,8aR,9R,12S,12aR,14aR,14bR)-4,4,6a,6b,9,12,14b-heptamethyl-11-methylidene-1,2,6,7,8,8a,9,10,12,12a,14,14a-dodecahydropicen-3-one?

The IUPAC name of (6aR,6bS,8aR,9R,12S,12aR,14aR,14bR)-4,4,6a,6b,9,12,14b-heptamethyl-11-methylidene-1,2,6,7,8,8a,9,10,12,12a,14,14a-dodecahydropicen-3-one (CID 162820699) is (6aR,6bS,8aR,9R,12S,12aR,14aR,14bR)-4,4,6a,6b,9,12,14b-heptamethyl-11-methylidene-1,2,6,7,8,8a,9,10,12,12a,14,14a-dodecahydropicen-3-one.

What is the SMILES notation for (6aR,6bS,8aR,9R,12S,12aR,14aR,14bR)-4,4,6a,6b,9,12,14b-heptamethyl-11-methylidene-1,2,6,7,8,8a,9,10,12,12a,14,14a-dodecahydropicen-3-one?

The canonical SMILES for (6aR,6bS,8aR,9R,12S,12aR,14aR,14bR)-4,4,6a,6b,9,12,14b-heptamethyl-11-methylidene-1,2,6,7,8,8a,9,10,12,12a,14,14a-dodecahydropicen-3-one is C=C1C[C@@H](C)[C@H]2CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CCC(=O)C(C)(C)C5=CC[C@]43C)[C@H]2[C@@H]1C.

What is the InChIKey of (6aR,6bS,8aR,9R,12S,12aR,14aR,14bR)-4,4,6a,6b,9,12,14b-heptamethyl-11-methylidene-1,2,6,7,8,8a,9,10,12,12a,14,14a-dodecahydropicen-3-one?

The InChIKey is SYNMJXGOQICKSJ-AAFNAFDESA-N. The full InChI is InChI=1S/C30H44O/c1-18-17-19(2)21-11-15-29(7)22(26(21)20(18)3)9-10-24-28(6)14-13-25(31)27(4,5)23(28)12-16-30(24,29)8/h9,12,19-21,24,26H,1,10-11,13-17H2,2-8H3/t19-,20-,21-,24+,26+,28+,29-,30-/m1/s1.

What are the key properties of (6aR,6bS,8aR,9R,12S,12aR,14aR,14bR)-4,4,6a,6b,9,12,14b-heptamethyl-11-methylidene-1,2,6,7,8,8a,9,10,12,12a,14,14a-dodecahydropicen-3-one?

(6aR,6bS,8aR,9R,12S,12aR,14aR,14bR)-4,4,6a,6b,9,12,14b-heptamethyl-11-methylidene-1,2,6,7,8,8a,9,10,12,12a,14,14a-dodecahydropicen-3-one has a molecular weight of 420.68 g/mol, XLogP of 7.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,6bS,8aR,9R,12S,12aR,14aR,14bR)-4,4,6a,6b,9,12,14b-heptamethyl-11-methylidene-1,2,6,7,8,8a,9,10,12,12a,14,14a-dodecahydropicen-3-one is sourced from PubChem (CID 162820699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).