(3S,4aR,6aR,6bR,8aR,12aR,14aR,14bS)-3-methoxy-4,4,6a,6b,8a,11,11,14a,14b-nonamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene

C32H54O — CID 162965832

About (3S,4aR,6aR,6bR,8aR,12aR,14aR,14bS)-3-methoxy-4,4,6a,6b,8a,11,11,14a,14b-nonamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene

(3S,4aR,6aR,6bR,8aR,12aR,14aR,14bS)-3-methoxy-4,4,6a,6b,8a,11,11,14a,14b-nonamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene (PubChem CID 162965832) has the molecular formula C32H54O and a molecular weight of 454.78 g/mol. Its IUPAC name is (3S,4aR,6aR,6bR,8aR,12aR,14aR,14bS)-3-methoxy-4,4,6a,6b,8a,11,11,14a,14b-nonamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene.

Molecular Properties

• Compound Name: (3S,4aR,6aR,6bR,8aR,12aR,14aR,14bS)-3-methoxy-4,4,6a,6b,8a,11,11,14a,14b-nonamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene
• PubChem CID: 162965832
• Molecular Formula: C32H54O
• Molecular Weight: 454.78 g/mol
• Exact Mass: 454.42
• IUPAC Name: (3S,4aR,6aR,6bR,8aR,12aR,14aR,14bS)-3-methoxy-4,4,6a,6b,8a,11,11,14a,14b-nonamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene
• SMILES: CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@]2(C)CC=C2[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C32H54O/c1-26(2)17-18-28(5)19-20-29(6)22(23(28)21-26)11-15-32(9)30(7)14-13-25(33-10)27(3,4)24(30)12-16-31(29,32)8/h11,23-25H,12-21H2,1-10H3/t23-,24-,25-,28+,29+,30-,31-,32+/m0/s1
• InChIKey: XCQNHFZXGRQNOG-UQHXOIPPSA-N
• XLogP: 9.21
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.78
LogP ≤ 5	9.21
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,4aR,6aR,6bR,8aR,12aR,14aR,14bS)-3-methoxy-4,4,6a,6b,8a,11,11,14a,14b-nonamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene?

The IUPAC name of (3S,4aR,6aR,6bR,8aR,12aR,14aR,14bS)-3-methoxy-4,4,6a,6b,8a,11,11,14a,14b-nonamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene (CID 162965832) is (3S,4aR,6aR,6bR,8aR,12aR,14aR,14bS)-3-methoxy-4,4,6a,6b,8a,11,11,14a,14b-nonamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene.

What is the SMILES notation for (3S,4aR,6aR,6bR,8aR,12aR,14aR,14bS)-3-methoxy-4,4,6a,6b,8a,11,11,14a,14b-nonamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene?

The canonical SMILES for (3S,4aR,6aR,6bR,8aR,12aR,14aR,14bS)-3-methoxy-4,4,6a,6b,8a,11,11,14a,14b-nonamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene is CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@]2(C)CC=C2[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)C1(C)C.

What is the InChIKey of (3S,4aR,6aR,6bR,8aR,12aR,14aR,14bS)-3-methoxy-4,4,6a,6b,8a,11,11,14a,14b-nonamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene?

The InChIKey is XCQNHFZXGRQNOG-UQHXOIPPSA-N. The full InChI is InChI=1S/C32H54O/c1-26(2)17-18-28(5)19-20-29(6)22(23(28)21-26)11-15-32(9)30(7)14-13-25(33-10)27(3,4)24(30)12-16-31(29,32)8/h11,23-25H,12-21H2,1-10H3/t23-,24-,25-,28+,29+,30-,31-,32+/m0/s1.

What are the key properties of (3S,4aR,6aR,6bR,8aR,12aR,14aR,14bS)-3-methoxy-4,4,6a,6b,8a,11,11,14a,14b-nonamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene?

(3S,4aR,6aR,6bR,8aR,12aR,14aR,14bS)-3-methoxy-4,4,6a,6b,8a,11,11,14a,14b-nonamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene has a molecular weight of 454.78 g/mol, XLogP of 9.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aR,6aR,6bR,8aR,12aR,14aR,14bS)-3-methoxy-4,4,6a,6b,8a,11,11,14a,14b-nonamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene is sourced from PubChem (CID 162965832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).