(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-carboxylic acid;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-phenylpropanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione

C70H94N2O7 — CID 160620027

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-carboxylic acid;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-phenylpropanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione

(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-carboxylic acid;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-phenylpropanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione (PubChem CID 160620027) has the molecular formula C70H94N2O7 and a molecular weight of 1075.53 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-carboxylic acid;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-phenylpropanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione.

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-carboxylic acid;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-phenylpropanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
• PubChem CID: 160620027
• Molecular Formula: C70H94N2O7
• Molecular Weight: 1075.53 g/mol
• Exact Mass: 1074.71
• 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-carboxylic acid;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-phenylpropanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
• SMILES: [C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)CCc5ccccc5)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)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/C39H51NO3.C31H43NO4/c1-34(2)18-20-39(31(42)15-14-25-12-10-9-11-13-25)21-19-38(7)32(26(39)23-34)28(41)22-30-36(5)24-27(40-8)33(43)35(3,4)29(36)16-17-37(30,38)6;1-26(2)11-13-31(25(35)36)14-12-30(7)23(18(31)16-26)20(33)15-22-28(5)17-19(32-8)24(34)27(3,4)21(28)9-10-29(22,30)6/h9-13,24,26,29-30,32H,14-23H2,1-7H3;17-18,21-23H,9-16H2,1-7H3,(H,35,36)/t26-,29-,30+,32-,36-,37+,38+,39-;18-,21-,22+,23-,28-,29+,30+,31-/m00/s1
• InChIKey: RGOXUPUBVVDRHR-YUZFLZGGSA-N
• XLogP: 15.56
• TPSA: 131.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.53
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-carboxylic acid;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-phenylpropanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione?

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-carboxylic acid;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-phenylpropanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione (CID 160620027) 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-carboxylic acid;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-phenylpropanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione.

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-carboxylic acid;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-phenylpropanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione?

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-carboxylic acid;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-phenylpropanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione is [C-]#[N+]C1=C[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)CCc5ccccc5)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)O)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-carboxylic acid;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-phenylpropanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione?

The InChIKey is RGOXUPUBVVDRHR-YUZFLZGGSA-N. The full InChI is InChI=1S/C39H51NO3.C31H43NO4/c1-34(2)18-20-39(31(42)15-14-25-12-10-9-11-13-25)21-19-38(7)32(26(39)23-34)28(41)22-30-36(5)24-27(40-8)33(43)35(3,4)29(36)16-17-37(30,38)6;1-26(2)11-13-31(25(35)36)14-12-30(7)23(18(31)16-26)20(33)15-22-28(5)17-19(32-8)24(34)27(3,4)21(28)9-10-29(22,30)6/h9-13,24,26,29-30,32H,14-23H2,1-7H3;17-18,21-23H,9-16H2,1-7H3,(H,35,36)/t26-,29-,30+,32-,36-,37+,38+,39-;18-,21-,22+,23-,28-,29+,30+,31-/m00/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-carboxylic acid;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-phenylpropanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione?

(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-carboxylic acid;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-phenylpropanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione has a molecular weight of 1075.53 g/mol, XLogP of 15.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-carboxylic acid;(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3-phenylpropanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione is sourced from PubChem (CID 160620027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).