(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

C32H41F3N2O3 — CID 144797077

IUPAC(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
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@H]4C5CC(C)(C)CC[C@]5(C(=O)NCC(F)(F)F)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C32H41F3N2O3/c1-18-20-7-8-29(5)23(28(20,4)14-19(16-36)25(18)39)13-22(38)24-21-15-27(2,3)9-11-31(21,12-10-30(24,29)6)26(40)37-17-32(33,34)35/h13-14,18,20-21,24H,7-12,15,17H2,1-6H3,(H,37,40)/t18-,20-,21?,24+,28-,29+,30+,31-/m0/s1
InChIKeyUUSRHFZIDKYJIV-FOGAIWJDSA-N
MW558.69 g/mol
LogP6.49
Rot. Bonds2

About (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

(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 (PubChem CID 144797077) has the molecular formula C32H41F3N2O3 and a molecular weight of 558.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144797077
Molecular FormulaC32H41F3N2O3
Molecular Weight558.69 g/mol
Exact Mass558.31
IUPAC Name(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
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@H]4C5CC(C)(C)CC[C@]5(C(=O)NCC(F)(F)F)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C32H41F3N2O3/c1-18-20-7-8-29(5)23(28(20,4)14-19(16-36)25(18)39)13-22(38)24-21-15-27(2,3)9-11-31(21,12-10-30(24,29)6)26(40)37-17-32(33,34)35/h13-14,18,20-21,24H,7-12,15,17H2,1-6H3,(H,37,40)/t18-,20-,21?,24+,28-,29+,30+,31-/m0/s1
InChIKeyUUSRHFZIDKYJIV-FOGAIWJDSA-N
XLogP6.49
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.69
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

11-cyano-N-methoxy-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide
CID 77137564
methyl (4aS,6aR,6bS,9R,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 126733285
(4aS,6aR,6bS,8aS,12aR,14bR)-11-cyano-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide
CID 138568102
[(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
1-[(4aS,6aR,6bS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-3-methylurea
CID 166849040
(4S,4aS,6aS,6bR,8aR,14bR)-8a-(3-hydroxypropyl)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
CID 66546389
4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
CID 77136577
(4S,4aS,6aS,6bR,8aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(3-oxo-3-pyrrolidin-1-ylpropyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2-carbonitrile
CID 66546195
(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
N-(11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl)heptanamide
CID 77137402
3-[(4aR,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-N-(oxetan-3-yl)propanamide
CID 66546388
methyl (4aS,6aR,6bS,8aS,9R,12aR)-11-cyano-9-ethynyl-2,2,6a,6b,12a-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 138654150

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@H]4C5CC(C)(C)CC[C@]5(C(=O)NCC(F)(F)F)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is UUSRHFZIDKYJIV-FOGAIWJDSA-N. The full InChI is InChI=1S/C32H41F3N2O3/c1-18-20-7-8-29(5)23(28(20,4)14-19(16-36)25(18)39)13-22(38)24-21-15-27(2,3)9-11-31(21,12-10-30(24,29)6)26(40)37-17-32(33,34)35/h13-14,18,20-21,24H,7-12,15,17H2,1-6H3,(H,37,40)/t18-,20-,21?,24+,28-,29+,30+,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 558.69 g/mol, XLogP of 6.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144797077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).