[(Z)-[1-amino-2-[(2-methylpropan-2-yl)oxy]ethylidene]amino] (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate

C37H53N3O5 — CID 155791551

About [(Z)-[1-amino-2-[(2-methylpropan-2-yl)oxy]ethylidene]amino] (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate

[(Z)-[1-amino-2-[(2-methylpropan-2-yl)oxy]ethylidene]amino] (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate (PubChem CID 155791551) has the molecular formula C37H53N3O5 and a molecular weight of 619.85 g/mol. Its IUPAC name is [(Z)-[1-amino-2-[(2-methylpropan-2-yl)oxy]ethylidene]amino] (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(Z)-[1-amino-2-[(2-methylpropan-2-yl)oxy]ethylidene]amino] (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
• PubChem CID: 155791551
• Molecular Formula: C37H53N3O5
• Molecular Weight: 619.85 g/mol
• Exact Mass: 619.40
• IUPAC Name: [(Z)-[1-amino-2-[(2-methylpropan-2-yl)oxy]ethylidene]amino] (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
• SMILES: [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O/N=C(\N)COC(C)(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/C37H53N3O5/c1-31(2,3)44-21-27(38)40-45-30(43)37-16-14-32(4,5)19-22(37)28-24(41)18-26-34(8)20-23(39-11)29(42)33(6,7)25(34)12-13-35(26,9)36(28,10)15-17-37/h18,20,22,25,28H,12-17,19,21H2,1-10H3,(H2,38,40)/t22-,25-,28-,34-,35+,36+,37-/m0/s1
• InChIKey: SMRHWQDYQAXBGJ-AEPUNGPVSA-N
• XLogP: 7.19
• TPSA: 112.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.85
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-amino-2-[(2-methylpropan-2-yl)oxy]ethylidene]amino] (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate?

The IUPAC name of [(Z)-[1-amino-2-[(2-methylpropan-2-yl)oxy]ethylidene]amino] (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate (CID 155791551) is [(Z)-[1-amino-2-[(2-methylpropan-2-yl)oxy]ethylidene]amino] (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate.

What is the SMILES notation for [(Z)-[1-amino-2-[(2-methylpropan-2-yl)oxy]ethylidene]amino] (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate?

The canonical SMILES for [(Z)-[1-amino-2-[(2-methylpropan-2-yl)oxy]ethylidene]amino] (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O/N=C(\N)COC(C)(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.

What is the InChIKey of [(Z)-[1-amino-2-[(2-methylpropan-2-yl)oxy]ethylidene]amino] (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate?

The InChIKey is SMRHWQDYQAXBGJ-AEPUNGPVSA-N. The full InChI is InChI=1S/C37H53N3O5/c1-31(2,3)44-21-27(38)40-45-30(43)37-16-14-32(4,5)19-22(37)28-24(41)18-26-34(8)20-23(39-11)29(42)33(6,7)25(34)12-13-35(26,9)36(28,10)15-17-37/h18,20,22,25,28H,12-17,19,21H2,1-10H3,(H2,38,40)/t22-,25-,28-,34-,35+,36+,37-/m0/s1.

What are the key properties of [(Z)-[1-amino-2-[(2-methylpropan-2-yl)oxy]ethylidene]amino] (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate?

[(Z)-[1-amino-2-[(2-methylpropan-2-yl)oxy]ethylidene]amino] (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate has a molecular weight of 619.85 g/mol, XLogP of 7.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[1-amino-2-[(2-methylpropan-2-yl)oxy]ethylidene]amino] (4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate is sourced from PubChem (CID 155791551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).