(3S,4aR,6aR,6bS,8aR,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol

C30H48O — CID 162945714

About (3S,4aR,6aR,6bS,8aR,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol

(3S,4aR,6aR,6bS,8aR,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol (PubChem CID 162945714) has the molecular formula C30H48O and a molecular weight of 424.71 g/mol. Its IUPAC name is (3S,4aR,6aR,6bS,8aR,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol.

Molecular Properties

• Compound Name: (3S,4aR,6aR,6bS,8aR,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
• PubChem CID: 162945714
• Molecular Formula: C30H48O
• Molecular Weight: 424.71 g/mol
• Exact Mass: 424.37
• IUPAC Name: (3S,4aR,6aR,6bS,8aR,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
• SMILES: C=C1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@H]1C
• InChI: InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,20,22-25,31H,1,10-18H2,2-8H3/t20-,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1
• InChIKey: GGMODBLKJHKUEX-OAJQMFOOSA-N
• XLogP: 7.94
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.71
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
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 (3S,4aR,6aR,6bS,8aR,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol?

The IUPAC name of (3S,4aR,6aR,6bS,8aR,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol (CID 162945714) is (3S,4aR,6aR,6bS,8aR,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol.

What is the SMILES notation for (3S,4aR,6aR,6bS,8aR,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol?

The canonical SMILES for (3S,4aR,6aR,6bS,8aR,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol is C=C1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@H]1C.

What is the InChIKey of (3S,4aR,6aR,6bS,8aR,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol?

The InChIKey is GGMODBLKJHKUEX-OAJQMFOOSA-N. The full InChI is InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,20,22-25,31H,1,10-18H2,2-8H3/t20-,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1.

What are the key properties of (3S,4aR,6aR,6bS,8aR,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol?

(3S,4aR,6aR,6bS,8aR,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol has a molecular weight of 424.71 g/mol, XLogP of 7.94, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aR,6aR,6bS,8aR,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol is sourced from PubChem (CID 162945714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).