(3R,4aR,6aS,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,7,8,10,11,12,12a,13,14,14a-tetradecahydropicen-3-ol

C30H50O — CID 163021777

About (3R,4aR,6aS,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,7,8,10,11,12,12a,13,14,14a-tetradecahydropicen-3-ol

(3R,4aR,6aS,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,7,8,10,11,12,12a,13,14,14a-tetradecahydropicen-3-ol (PubChem CID 163021777) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (3R,4aR,6aS,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,7,8,10,11,12,12a,13,14,14a-tetradecahydropicen-3-ol.

Molecular Properties

• Compound Name: (3R,4aR,6aS,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,7,8,10,11,12,12a,13,14,14a-tetradecahydropicen-3-ol
• PubChem CID: 163021777
• Molecular Formula: C30H50O
• Molecular Weight: 426.73 g/mol
• Exact Mass: 426.39
• IUPAC Name: (3R,4aR,6aS,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,7,8,10,11,12,12a,13,14,14a-tetradecahydropicen-3-ol
• SMILES: CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H]5CCCC(C)(C)[C@@]5(C)CC[C@]4(C)C3=CC[C@@H]12
• InChI: InChI=1S/C30H50O/c1-25(2)15-9-10-23-29(25,7)19-18-28(6)21-11-12-22-26(3,4)24(31)14-16-27(22,5)20(21)13-17-30(23,28)8/h11,20,22-24,31H,9-10,12-19H2,1-8H3/t20-,22-,23-,24+,27+,28+,29-,30-/m0/s1
• InChIKey: HGKGZBAXPIRVLR-BDLOYTSASA-N
• XLogP: 8.17
• 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	426.73
LogP ≤ 5	8.17
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 (3R,4aR,6aS,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,7,8,10,11,12,12a,13,14,14a-tetradecahydropicen-3-ol?

The IUPAC name of (3R,4aR,6aS,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,7,8,10,11,12,12a,13,14,14a-tetradecahydropicen-3-ol (CID 163021777) is (3R,4aR,6aS,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,7,8,10,11,12,12a,13,14,14a-tetradecahydropicen-3-ol.

What is the SMILES notation for (3R,4aR,6aS,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,7,8,10,11,12,12a,13,14,14a-tetradecahydropicen-3-ol?

The canonical SMILES for (3R,4aR,6aS,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,7,8,10,11,12,12a,13,14,14a-tetradecahydropicen-3-ol is CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H]5CCCC(C)(C)[C@@]5(C)CC[C@]4(C)C3=CC[C@@H]12.

What is the InChIKey of (3R,4aR,6aS,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,7,8,10,11,12,12a,13,14,14a-tetradecahydropicen-3-ol?

The InChIKey is HGKGZBAXPIRVLR-BDLOYTSASA-N. The full InChI is InChI=1S/C30H50O/c1-25(2)15-9-10-23-29(25,7)19-18-28(6)21-11-12-22-26(3,4)24(31)14-16-27(22,5)20(21)13-17-30(23,28)8/h11,20,22-24,31H,9-10,12-19H2,1-8H3/t20-,22-,23-,24+,27+,28+,29-,30-/m0/s1.

What are the key properties of (3R,4aR,6aS,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,7,8,10,11,12,12a,13,14,14a-tetradecahydropicen-3-ol?

(3R,4aR,6aS,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,7,8,10,11,12,12a,13,14,14a-tetradecahydropicen-3-ol has a molecular weight of 426.73 g/mol, XLogP of 8.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4aR,6aS,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,7,8,10,11,12,12a,13,14,14a-tetradecahydropicen-3-ol is sourced from PubChem (CID 163021777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).