[(3S,6aR,6bS,8aS,14bS)-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methanamine

C32H55NO — CID 70992041

About [(3S,6aR,6bS,8aS,14bS)-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methanamine

[(3S,6aR,6bS,8aS,14bS)-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methanamine (PubChem CID 70992041) has the molecular formula C32H55NO and a molecular weight of 469.80 g/mol. Its IUPAC name is [(3S,6aR,6bS,8aS,14bS)-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methanamine.

Molecular Properties

• Compound Name: [(3S,6aR,6bS,8aS,14bS)-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methanamine
• PubChem CID: 70992041
• Molecular Formula: C32H55NO
• Molecular Weight: 469.80 g/mol
• Exact Mass: 469.43
• IUPAC Name: [(3S,6aR,6bS,8aS,14bS)-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methanamine
• SMILES: COC[C@]12CCC(C)(C)CC1C1=CCC3[C@@]4(C)CC[C@H](CN)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C32H55NO/c1-27(2)15-17-32(21-34-8)18-16-30(6)23(24(32)19-27)9-10-26-29(5)13-11-22(20-33)28(3,4)25(29)12-14-31(26,30)7/h9,22,24-26H,10-21,33H2,1-8H3/t22-,24?,25?,26?,29+,30-,31-,32-/m1/s1
• InChIKey: AMYAQUWBJQLDCP-CTIQCLFOSA-N
• XLogP: 8.01
• TPSA: 35.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.80
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,6aR,6bS,8aS,14bS)-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methanamine?

The IUPAC name of [(3S,6aR,6bS,8aS,14bS)-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methanamine (CID 70992041) is [(3S,6aR,6bS,8aS,14bS)-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methanamine.

What is the SMILES notation for [(3S,6aR,6bS,8aS,14bS)-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methanamine?

The canonical SMILES for [(3S,6aR,6bS,8aS,14bS)-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methanamine is COC[C@]12CCC(C)(C)CC1C1=CCC3[C@@]4(C)CC[C@H](CN)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of [(3S,6aR,6bS,8aS,14bS)-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methanamine?

The InChIKey is AMYAQUWBJQLDCP-CTIQCLFOSA-N. The full InChI is InChI=1S/C32H55NO/c1-27(2)15-17-32(21-34-8)18-16-30(6)23(24(32)19-27)9-10-26-29(5)13-11-22(20-33)28(3,4)25(29)12-14-31(26,30)7/h9,22,24-26H,10-21,33H2,1-8H3/t22-,24?,25?,26?,29+,30-,31-,32-/m1/s1.

What are the key properties of [(3S,6aR,6bS,8aS,14bS)-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methanamine?

[(3S,6aR,6bS,8aS,14bS)-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methanamine has a molecular weight of 469.80 g/mol, XLogP of 8.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6aR,6bS,8aS,14bS)-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methanamine is sourced from PubChem (CID 70992041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).