tert-butyl 4-[3-(11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)propanoyloxy]piperidine-1-carboxylate

C43H62N2O6 — CID 139291282

About tert-butyl 4-[3-(11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)propanoyloxy]piperidine-1-carboxylate

tert-butyl 4-[3-(11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)propanoyloxy]piperidine-1-carboxylate (PubChem CID 139291282) has the molecular formula C43H62N2O6 and a molecular weight of 702.98 g/mol. Its IUPAC name is tert-butyl 4-[3-(11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)propanoyloxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-(11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)propanoyloxy]piperidine-1-carboxylate
• PubChem CID: 139291282
• Molecular Formula: C43H62N2O6
• Molecular Weight: 702.98 g/mol
• Exact Mass: 702.46
• IUPAC Name: tert-butyl 4-[3-(11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)propanoyloxy]piperidine-1-carboxylate
• SMILES: [C-]#[N+]C1=CC2(C)C3=CC(=O)C4C5CC(C)(C)CCC5(CCC(=O)OC5CCN(C(=O)OC(C)(C)C)CC5)CCC4(C)C3(C)CCC2C(C)(C)C1=O
• InChI: InChI=1S/C43H62N2O6/c1-37(2,3)51-36(49)45-22-14-27(15-23-45)50-33(47)13-17-43-20-18-38(4,5)25-28(43)34-30(46)24-32-40(8)26-29(44-11)35(48)39(6,7)31(40)12-16-41(32,9)42(34,10)19-21-43/h24,26-28,31,34H,12-23,25H2,1-10H3
• InChIKey: IVFHDDSFGXXDST-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 94.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.98
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
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 tert-butyl 4-[3-(11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)propanoyloxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-(11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)propanoyloxy]piperidine-1-carboxylate (CID 139291282) is tert-butyl 4-[3-(11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)propanoyloxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-(11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)propanoyloxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-(11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)propanoyloxy]piperidine-1-carboxylate is [C-]#[N+]C1=CC2(C)C3=CC(=O)C4C5CC(C)(C)CCC5(CCC(=O)OC5CCN(C(=O)OC(C)(C)C)CC5)CCC4(C)C3(C)CCC2C(C)(C)C1=O.

What is the InChIKey of tert-butyl 4-[3-(11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)propanoyloxy]piperidine-1-carboxylate?

The InChIKey is IVFHDDSFGXXDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62N2O6/c1-37(2,3)51-36(49)45-22-14-27(15-23-45)50-33(47)13-17-43-20-18-38(4,5)25-28(43)34-30(46)24-32-40(8)26-29(44-11)35(48)39(6,7)31(40)12-16-41(32,9)42(34,10)19-21-43/h24,26-28,31,34H,12-23,25H2,1-10H3.

What are the key properties of tert-butyl 4-[3-(11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)propanoyloxy]piperidine-1-carboxylate?

tert-butyl 4-[3-(11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)propanoyloxy]piperidine-1-carboxylate has a molecular weight of 702.98 g/mol, XLogP of 9.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-(11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl)propanoyloxy]piperidine-1-carboxylate is sourced from PubChem (CID 139291282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).