11-cyano-12-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide

C34H49F3N2O4 — CID 123992126

IUPAC11-cyano-12-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide
SMILESCOC1C(C#N)C(=O)C(C)(C)C2CCC3(C)C(CC(=O)C4C5CC(C)(C)CCC5(C(=O)NCC(F)(F)F)CCC43C)C12C
InChIInChI=1S/C34H49F3N2O4/c1-28(2)11-13-33(27(42)39-18-34(35,36)37)14-12-31(6)24(20(33)16-28)21(40)15-23-30(31,5)10-9-22-29(3,4)25(41)19(17-38)26(43-8)32(22,23)7/h19-20,22-24,26H,9-16,18H2,1-8H3,(H,39,42)
InChIKeyHCOUZYJDATWQSP-UHFFFAOYSA-N
MW606.77 g/mol
LogP6.67
Rot. Bonds3

About 11-cyano-12-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide

11-cyano-12-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide (PubChem CID 123992126) has the molecular formula C34H49F3N2O4 and a molecular weight of 606.77 g/mol. Its IUPAC name is 11-cyano-12-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide.

Molecular Properties

Compound Name11-cyano-12-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide
PubChem CID123992126
Molecular FormulaC34H49F3N2O4
Molecular Weight606.77 g/mol
Exact Mass606.36
IUPAC Name11-cyano-12-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide
SMILESCOC1C(C#N)C(=O)C(C)(C)C2CCC3(C)C(CC(=O)C4C5CC(C)(C)CCC5(C(=O)NCC(F)(F)F)CCC43C)C12C
InChIInChI=1S/C34H49F3N2O4/c1-28(2)11-13-33(27(42)39-18-34(35,36)37)14-12-31(6)24(20(33)16-28)21(40)15-23-30(31,5)10-9-22-29(3,4)25(41)19(17-38)26(43-8)32(22,23)7/h19-20,22-24,26H,9-16,18H2,1-8H3,(H,39,42)
InChIKeyHCOUZYJDATWQSP-UHFFFAOYSA-N
XLogP6.67
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-cyano-12-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-cyano-12-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide?
The IUPAC name of 11-cyano-12-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide (CID 123992126) is 11-cyano-12-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide.
What is the SMILES notation for 11-cyano-12-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide?
The canonical SMILES for 11-cyano-12-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide is COC1C(C#N)C(=O)C(C)(C)C2CCC3(C)C(CC(=O)C4C5CC(C)(C)CCC5(C(=O)NCC(F)(F)F)CCC43C)C12C.
What is the InChIKey of 11-cyano-12-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide?
The InChIKey is HCOUZYJDATWQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49F3N2O4/c1-28(2)11-13-33(27(42)39-18-34(35,36)37)14-12-31(6)24(20(33)16-28)21(40)15-23-30(31,5)10-9-22-29(3,4)25(41)19(17-38)26(43-8)32(22,23)7/h19-20,22-24,26H,9-16,18H2,1-8H3,(H,39,42).
What are the key properties of 11-cyano-12-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide?
11-cyano-12-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide has a molecular weight of 606.77 g/mol, XLogP of 6.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyano-12-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide is sourced from PubChem (CID 123992126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).