methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate

C36H50N2O6 — CID 148516715

About methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate

methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate (PubChem CID 148516715) has the molecular formula C36H50N2O6 and a molecular weight of 606.80 g/mol. Its IUPAC name is methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
• PubChem CID: 148516715
• Molecular Formula: C36H50N2O6
• Molecular Weight: 606.80 g/mol
• Exact Mass: 606.37
• IUPAC Name: methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
• SMILES: COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)[C@@](C)(NC(=O)OC(C)(C)C)C4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C36H50N2O6/c1-30(2,3)44-29(42)38-35(9)24-11-12-33(7)25(32(24,6)18-21(20-37)27(35)40)17-23(39)26-22-19-31(4,5)13-15-36(22,28(41)43-10)16-14-34(26,33)8/h17-18,22,24,26H,11-16,19H2,1-10H3,(H,38,42)/t22-,24?,26-,32-,33+,34+,35-,36-/m0/s1
• InChIKey: MNOWZBAGQNFFFA-CYUSBREYSA-N
• XLogP: 6.64
• TPSA: 122.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.80
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate?

The IUPAC name of methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate (CID 148516715) is methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate.

What is the SMILES notation for methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate?

The canonical SMILES for methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate is COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)[C@@](C)(NC(=O)OC(C)(C)C)C4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate?

The InChIKey is MNOWZBAGQNFFFA-CYUSBREYSA-N. The full InChI is InChI=1S/C36H50N2O6/c1-30(2,3)44-29(42)38-35(9)24-11-12-33(7)25(32(24,6)18-21(20-37)27(35)40)17-23(39)26-22-19-31(4,5)13-15-36(22,28(41)43-10)16-14-34(26,33)8/h17-18,22,24,26H,11-16,19H2,1-10H3,(H,38,42)/t22-,24?,26-,32-,33+,34+,35-,36-/m0/s1.

What are the key properties of methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate?

methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate has a molecular weight of 606.80 g/mol, XLogP of 6.64, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate is sourced from PubChem (CID 148516715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).