1-[(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-dodecahydropicen-4a-yl]-3-methylurea;(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-carbonyl azide

C63H89N7O6 — CID 158565316

About 1-[(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-dodecahydropicen-4a-yl]-3-methylurea;(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-carbonyl azide

1-[(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-dodecahydropicen-4a-yl]-3-methylurea;(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-carbonyl azide (PubChem CID 158565316) has the molecular formula C63H89N7O6 and a molecular weight of 1040.45 g/mol. Its IUPAC name is 1-[(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-dodecahydropicen-4a-yl]-3-methylurea;(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-carbonyl azide.

Molecular Properties

• Compound Name: 1-[(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-dodecahydropicen-4a-yl]-3-methylurea;(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-carbonyl azide
• PubChem CID: 158565316
• Molecular Formula: C63H89N7O6
• Molecular Weight: 1040.45 g/mol
• Exact Mass: 1039.69
• IUPAC Name: 1-[(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-dodecahydropicen-4a-yl]-3-methylurea;(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-carbonyl azide
• 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)N=[N+]=[N-])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(NC(=O)NC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/C32H47N3O3.C31H42N4O3/c1-27(2)12-14-32(35-26(38)34-9)15-13-31(7)24(19(32)17-27)21(36)16-23-29(5)18-20(33-8)25(37)28(3,4)22(29)10-11-30(23,31)6;1-26(2)11-13-31(25(38)34-35-32)14-12-30(7)23(18(31)16-26)20(36)15-22-28(5)17-19(33-8)24(37)27(3,4)21(28)9-10-29(22,30)6/h18-19,22-24H,10-17H2,1-7,9H3,(H2,34,35,38);17-18,21-23H,9-16H2,1-7H3/t19-,22-,23+,24-,29-,30+,31+,32-;18-,21-,22+,23-,28-,29+,30+,31-/m00/s1
• InChIKey: HRKBZPPXRHOUMZ-CBIRLMDBSA-N
• XLogP: 13.80
• TPSA: 183.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1040.45
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(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-dodecahydropicen-4a-yl]-3-methylurea;(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-carbonyl azide?

The IUPAC name of 1-[(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-dodecahydropicen-4a-yl]-3-methylurea;(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-carbonyl azide (CID 158565316) is 1-[(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-dodecahydropicen-4a-yl]-3-methylurea;(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-carbonyl azide.

What is the SMILES notation for 1-[(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-dodecahydropicen-4a-yl]-3-methylurea;(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-carbonyl azide?

The canonical SMILES for 1-[(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-dodecahydropicen-4a-yl]-3-methylurea;(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-carbonyl azide 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)N=[N+]=[N-])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(NC(=O)NC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.

What is the InChIKey of 1-[(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-dodecahydropicen-4a-yl]-3-methylurea;(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-carbonyl azide?

The InChIKey is HRKBZPPXRHOUMZ-CBIRLMDBSA-N. The full InChI is InChI=1S/C32H47N3O3.C31H42N4O3/c1-27(2)12-14-32(35-26(38)34-9)15-13-31(7)24(19(32)17-27)21(36)16-23-29(5)18-20(33-8)25(37)28(3,4)22(29)10-11-30(23,31)6;1-26(2)11-13-31(25(38)34-35-32)14-12-30(7)23(18(31)16-26)20(36)15-22-28(5)17-19(33-8)24(37)27(3,4)21(28)9-10-29(22,30)6/h18-19,22-24H,10-17H2,1-7,9H3,(H2,34,35,38);17-18,21-23H,9-16H2,1-7H3/t19-,22-,23+,24-,29-,30+,31+,32-;18-,21-,22+,23-,28-,29+,30+,31-/m00/s1.

What are the key properties of 1-[(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-dodecahydropicen-4a-yl]-3-methylurea;(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-carbonyl azide?

1-[(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-dodecahydropicen-4a-yl]-3-methylurea;(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-carbonyl azide has a molecular weight of 1040.45 g/mol, XLogP of 13.80, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(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-dodecahydropicen-4a-yl]-3-methylurea;(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-carbonyl azide is sourced from PubChem (CID 158565316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).