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

C31H52O — CID 162919673

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

(3S,4aS,6aS,6bS,8aR,12aR,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13,14,14a-tetradecahydropicene (PubChem CID 162919673) has the molecular formula C31H52O and a molecular weight of 440.76 g/mol. Its IUPAC name is (3S,4aS,6aS,6bS,8aR,12aR,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13,14,14a-tetradecahydropicene.

Molecular Properties

• Compound Name: (3S,4aS,6aS,6bS,8aR,12aR,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13,14,14a-tetradecahydropicene
• PubChem CID: 162919673
• Molecular Formula: C31H52O
• Molecular Weight: 440.76 g/mol
• Exact Mass: 440.40
• IUPAC Name: (3S,4aS,6aS,6bS,8aR,12aR,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13,14,14a-tetradecahydropicene
• SMILES: CO[C@H]1CC[C@@]2(C)[C@H](CC=C3[C@@H]2CC[C@@]2(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)C1(C)C
• InChI: InChI=1S/C31H52O/c1-26(2)16-17-28(5)18-19-30(7)22-10-11-23-27(3,4)25(32-9)13-14-29(23,6)21(22)12-15-31(30,8)24(28)20-26/h10,21,23-25H,11-20H2,1-9H3/t21-,23+,24+,25-,28+,29+,30+,31-/m0/s1
• InChIKey: IWHPMBHSBARBOW-OBAISJFRSA-N
• XLogP: 8.82
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.76
LogP ≤ 5	8.82
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 (3S,4aS,6aS,6bS,8aR,12aR,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13,14,14a-tetradecahydropicene?

The IUPAC name of (3S,4aS,6aS,6bS,8aR,12aR,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13,14,14a-tetradecahydropicene (CID 162919673) is (3S,4aS,6aS,6bS,8aR,12aR,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13,14,14a-tetradecahydropicene.

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

The canonical SMILES for (3S,4aS,6aS,6bS,8aR,12aR,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13,14,14a-tetradecahydropicene is CO[C@H]1CC[C@@]2(C)[C@H](CC=C3[C@@H]2CC[C@@]2(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)C1(C)C.

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

The InChIKey is IWHPMBHSBARBOW-OBAISJFRSA-N. The full InChI is InChI=1S/C31H52O/c1-26(2)16-17-28(5)18-19-30(7)22-10-11-23-27(3,4)25(32-9)13-14-29(23,6)21(22)12-15-31(30,8)24(28)20-26/h10,21,23-25H,11-20H2,1-9H3/t21-,23+,24+,25-,28+,29+,30+,31-/m0/s1.

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

(3S,4aS,6aS,6bS,8aR,12aR,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13,14,14a-tetradecahydropicene has a molecular weight of 440.76 g/mol, XLogP of 8.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aS,6aS,6bS,8aR,12aR,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13,14,14a-tetradecahydropicene is sourced from PubChem (CID 162919673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).