(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carbaldehyde;(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14S,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate

C126H181N5O14 — CID 159272572

About (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carbaldehyde;(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14S,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate

(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carbaldehyde;(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14S,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate (PubChem CID 159272572) has the molecular formula C126H181N5O14 and a molecular weight of 1989.85 g/mol. Its IUPAC name is (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carbaldehyde;(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14S,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carbaldehyde;(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14S,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate
• PubChem CID: 159272572
• Molecular Formula: C126H181N5O14
• Molecular Weight: 1989.85 g/mol
• Exact Mass: 1988.36
• IUPAC Name: (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carbaldehyde;(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14S,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate
• SMILES: [C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(N)=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3C[C@H](O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/2C32H47NO4.C31H44N2O3.C31H43NO3/c2*1-27(2)12-14-32(26(36)37-9)15-13-31(7)24(19(32)17-27)21(34)16-23-29(5)18-20(33-8)25(35)28(3,4)22(29)10-11-30(23,31)6;1-26(2)11-13-31(25(32)36)14-12-30(7)23(18(31)16-26)20(34)15-22-28(5)17-19(33-8)24(35)27(3,4)21(28)9-10-29(22,30)6;1-26(2)11-13-31(18-33)14-12-30(7)24(19(31)16-26)21(34)15-23-28(5)17-20(32-8)25(35)27(3,4)22(28)9-10-29(23,30)6/h2*18-19,21-24,34H,10-17H2,1-7,9H3;17-18,21-23H,9-16H2,1-7H3,(H2,32,36);17-19,22-24H,9-16H2,1-7H3/t19-,21+,22-,23+,24-,29-,30+,31+,32-;19-,21-,22-,23+,24-,29-,30+,31+,32-;18-,21-,22+,23-,28-,29+,30+,31-;19-,22-,23+,24-,28-,29+,30+,31+/m0000/s1
• InChIKey: KXWXFYQKUTZVJH-RKLQYHIKSA-N
• XLogP: 26.17
• TPSA: 273.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1989.85
LogP ≤ 5	26.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carbaldehyde;(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14S,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate?

The IUPAC name of (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carbaldehyde;(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14S,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate (CID 159272572) is (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carbaldehyde;(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14S,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate.

What is the SMILES notation for (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carbaldehyde;(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14S,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate?

The canonical SMILES for (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carbaldehyde;(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14S,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate is [C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(N)=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)[C@H]3C[C@H](O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.

What is the InChIKey of (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carbaldehyde;(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14S,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate?

The InChIKey is KXWXFYQKUTZVJH-RKLQYHIKSA-N. The full InChI is InChI=1S/2C32H47NO4.C31H44N2O3.C31H43NO3/c2*1-27(2)12-14-32(26(36)37-9)15-13-31(7)24(19(32)17-27)21(34)16-23-29(5)18-20(33-8)25(35)28(3,4)22(29)10-11-30(23,31)6;1-26(2)11-13-31(25(32)36)14-12-30(7)23(18(31)16-26)20(34)15-22-28(5)17-19(33-8)24(35)27(3,4)21(28)9-10-29(22,30)6;1-26(2)11-13-31(18-33)14-12-30(7)24(19(31)16-26)21(34)15-23-28(5)17-20(32-8)25(35)27(3,4)22(28)9-10-29(23,30)6/h2*18-19,21-24,34H,10-17H2,1-7,9H3;17-18,21-23H,9-16H2,1-7H3,(H2,32,36);17-19,22-24H,9-16H2,1-7H3/t19-,21+,22-,23+,24-,29-,30+,31+,32-;19-,21-,22-,23+,24-,29-,30+,31+,32-;18-,21-,22+,23-,28-,29+,30+,31-;19-,22-,23+,24-,28-,29+,30+,31+/m0000/s1.

What are the key properties of (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carbaldehyde;(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14S,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate?

(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carbaldehyde;(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14S,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate has a molecular weight of 1989.85 g/mol, XLogP of 26.17, 4 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carbaldehyde;(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14S,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate;methyl (4aS,6aR,6aR,6bR,8aR,12aR,14R,14aR,14bS)-14-hydroxy-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14,14a,14b-dodecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 159272572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).