(4aS,6aR,6bR,12aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-methylidene-10-oxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide

C34H49F3N2O2 — CID 89139638

IUPAC(4aS,6aR,6bR,12aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-methylidene-10-oxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide
SMILESC=C1CC2[C@@]3(C)CC(C#N)C(=O)C(C)(C)C3CC[C@@]2(C)[C@]2(C)CC[C@@]3(C(=O)NCC(F)(F)F)CCC(C)(C)CC3C12
InChIInChI=1S/C34H49F3N2O2/c1-20-15-24-30(6)16-21(18-38)26(40)29(4,5)23(30)9-10-31(24,7)32(8)12-14-33(27(41)39-19-34(35,36)37)13-11-28(2,3)17-22(33)25(20)32/h21-25H,1,9-17,19H2,2-8H3,(H,39,41)/t21?,22?,23?,24?,25?,30-,31+,32+,33-/m0/s1
InChIKeyQDPDXCWUXQJIIC-ZEEQNGDTSA-N
MW574.77 g/mol
LogP8.03
Rot. Bonds2

About (4aS,6aR,6bR,12aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-methylidene-10-oxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide

(4aS,6aR,6bR,12aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-methylidene-10-oxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide (PubChem CID 89139638) has the molecular formula C34H49F3N2O2 and a molecular weight of 574.77 g/mol. Its IUPAC name is (4aS,6aR,6bR,12aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-methylidene-10-oxo-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 Name(4aS,6aR,6bR,12aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-methylidene-10-oxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide
PubChem CID89139638
Molecular FormulaC34H49F3N2O2
Molecular Weight574.77 g/mol
Exact Mass574.37
IUPAC Name(4aS,6aR,6bR,12aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-methylidene-10-oxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide
SMILESC=C1CC2[C@@]3(C)CC(C#N)C(=O)C(C)(C)C3CC[C@@]2(C)[C@]2(C)CC[C@@]3(C(=O)NCC(F)(F)F)CCC(C)(C)CC3C12
InChIInChI=1S/C34H49F3N2O2/c1-20-15-24-30(6)16-21(18-38)26(40)29(4,5)23(30)9-10-31(24,7)32(8)12-14-33(27(41)39-19-34(35,36)37)13-11-28(2,3)17-22(33)25(20)32/h21-25H,1,9-17,19H2,2-8H3,(H,39,41)/t21?,22?,23?,24?,25?,30-,31+,32+,33-/m0/s1
InChIKeyQDPDXCWUXQJIIC-ZEEQNGDTSA-N
XLogP8.03
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aS,6aR,6bR,12aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-methylidene-10-oxo-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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Related Compounds

(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-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 66775344
(6aR,6aR,6bR,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile
CID 66710133
(4aS,6aR,6bR,12aR)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-N-(2,2,2-trifluoroethyl)-3,4,5,6,6a,7,8,8a,10,13,14a,14b-dodecahydro-1H-picene-4a-carboxamide
CID 153024968
(1S,2R,5S,11S,15S,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5-carboxamide
CID 90068415
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carbonitrile
CID 58458496
(4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-11-cyano-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-N-(2,2,2-trifluoroethyl)-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxamide
CID 138654054
(4aS,6aR,6bS,8aS,9S,12aR,14aS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide
CID 144797077
[(4R,4aR,6aR,6aS,6bR,8aS,12aS,14bS)-2-cyano-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(2,2,2-trifluoroethylcarbamoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicen-4-yl]methyl acetate
CID 138654055
(4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-10-hydroxyimino-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxamide
CID 170137752
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-ethynyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbaldehyde
CID 123499976
methyl (4aS,6aR,6aR,6bR,8aR,11E,12aR,14aR,14bS)-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,12,13,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 58458427
methyl (4aS,6aR,6bS,9S,12aS,14aR,14bS)-11-cyano-9-(2-methoxy-2-oxoethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate
CID 126732971

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6bR,12aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-methylidene-10-oxo-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 (4aS,6aR,6bR,12aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-methylidene-10-oxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide (CID 89139638) is (4aS,6aR,6bR,12aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-methylidene-10-oxo-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 (4aS,6aR,6bR,12aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-methylidene-10-oxo-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 (4aS,6aR,6bR,12aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-methylidene-10-oxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide is C=C1CC2[C@@]3(C)CC(C#N)C(=O)C(C)(C)C3CC[C@@]2(C)[C@]2(C)CC[C@@]3(C(=O)NCC(F)(F)F)CCC(C)(C)CC3C12.
What is the InChIKey of (4aS,6aR,6bR,12aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-methylidene-10-oxo-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 QDPDXCWUXQJIIC-ZEEQNGDTSA-N. The full InChI is InChI=1S/C34H49F3N2O2/c1-20-15-24-30(6)16-21(18-38)26(40)29(4,5)23(30)9-10-31(24,7)32(8)12-14-33(27(41)39-19-34(35,36)37)13-11-28(2,3)17-22(33)25(20)32/h21-25H,1,9-17,19H2,2-8H3,(H,39,41)/t21?,22?,23?,24?,25?,30-,31+,32+,33-/m0/s1.
What are the key properties of (4aS,6aR,6bR,12aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-methylidene-10-oxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,11,12,13,14a,14b-tetradecahydropicene-4a-carboxamide?
(4aS,6aR,6bR,12aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-methylidene-10-oxo-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 574.77 g/mol, XLogP of 8.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6bR,12aR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-14-methylidene-10-oxo-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 89139638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).