methyl 2-[(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carbonyl)amino]-6-formamido-3,3,5-trimethylhexanoate

C42H61N3O6 — CID 123564953

About methyl 2-[(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carbonyl)amino]-6-formamido-3,3,5-trimethylhexanoate

methyl 2-[(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carbonyl)amino]-6-formamido-3,3,5-trimethylhexanoate (PubChem CID 123564953) has the molecular formula C42H61N3O6 and a molecular weight of 703.97 g/mol. Its IUPAC name is methyl 2-[(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carbonyl)amino]-6-formamido-3,3,5-trimethylhexanoate.

Molecular Properties

• Compound Name: methyl 2-[(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carbonyl)amino]-6-formamido-3,3,5-trimethylhexanoate
• PubChem CID: 123564953
• Molecular Formula: C42H61N3O6
• Molecular Weight: 703.97 g/mol
• Exact Mass: 703.46
• IUPAC Name: methyl 2-[(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carbonyl)amino]-6-formamido-3,3,5-trimethylhexanoate
• SMILES: COC(=O)C(NC(=O)C12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(C#N)C(=O)C(C)(C)C4CCC3(C)C1(C)CC2)C(C)(C)CC(C)CNC=O
• InChI: InChI=1S/C42H61N3O6/c1-25(23-44-24-46)19-37(4,5)32(34(49)51-11)45-35(50)42-16-14-36(2,3)21-27(42)31-28(47)18-30-39(8)20-26(22-43)33(48)38(6,7)29(39)12-13-40(30,9)41(31,10)15-17-42/h18,20,24-25,27,29,31-32H,12-17,19,21,23H2,1-11H3,(H,44,46)(H,45,50)
• InChIKey: TXFPBUVZMJJQNE-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 142.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.97
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carbonyl)amino]-6-formamido-3,3,5-trimethylhexanoate?

The IUPAC name of methyl 2-[(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carbonyl)amino]-6-formamido-3,3,5-trimethylhexanoate (CID 123564953) is methyl 2-[(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carbonyl)amino]-6-formamido-3,3,5-trimethylhexanoate.

What is the SMILES notation for methyl 2-[(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carbonyl)amino]-6-formamido-3,3,5-trimethylhexanoate?

The canonical SMILES for methyl 2-[(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carbonyl)amino]-6-formamido-3,3,5-trimethylhexanoate is COC(=O)C(NC(=O)C12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(C#N)C(=O)C(C)(C)C4CCC3(C)C1(C)CC2)C(C)(C)CC(C)CNC=O.

What is the InChIKey of methyl 2-[(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carbonyl)amino]-6-formamido-3,3,5-trimethylhexanoate?

The InChIKey is TXFPBUVZMJJQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H61N3O6/c1-25(23-44-24-46)19-37(4,5)32(34(49)51-11)45-35(50)42-16-14-36(2,3)21-27(42)31-28(47)18-30-39(8)20-26(22-43)33(48)38(6,7)29(39)12-13-40(30,9)41(31,10)15-17-42/h18,20,24-25,27,29,31-32H,12-17,19,21,23H2,1-11H3,(H,44,46)(H,45,50).

What are the key properties of methyl 2-[(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carbonyl)amino]-6-formamido-3,3,5-trimethylhexanoate?

methyl 2-[(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carbonyl)amino]-6-formamido-3,3,5-trimethylhexanoate has a molecular weight of 703.97 g/mol, XLogP of 6.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carbonyl)amino]-6-formamido-3,3,5-trimethylhexanoate is sourced from PubChem (CID 123564953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).