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

C30H50O — CID 163058468

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

(3R,6aR,6aS,6bR,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol (PubChem CID 163058468) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (3R,6aR,6aS,6bR,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol.

Molecular Properties

• Compound Name: (3R,6aR,6aS,6bR,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol
• PubChem CID: 163058468
• Molecular Formula: C30H50O
• Molecular Weight: 426.73 g/mol
• Exact Mass: 426.39
• IUPAC Name: (3R,6aR,6aS,6bR,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol
• SMILES: CC1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O)C5(C)C)[C@]4(C)CC[C@@]3(C)[C@H]2C1
• InChI: InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27-,28+,29-,30+/m1/s1
• InChIKey: HFSACQSILLSUII-LGPDGTNSSA-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,6aR,6aS,6bR,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol?

The IUPAC name of (3R,6aR,6aS,6bR,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol (CID 163058468) is (3R,6aR,6aS,6bR,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol.

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

The canonical SMILES for (3R,6aR,6aS,6bR,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol is CC1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O)C5(C)C)[C@]4(C)CC[C@@]3(C)[C@H]2C1.

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

The InChIKey is HFSACQSILLSUII-LGPDGTNSSA-N. The full InChI is InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27-,28+,29-,30+/m1/s1.

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

(3R,6aR,6aS,6bR,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-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,6aR,6aS,6bR,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol is sourced from PubChem (CID 163058468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).