N-[(4aS,6aR,6bS,8aR,12aR)-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]-2,2,2-trifluoroacetamide

C32H41F3N2O3 — CID 123382653

IUPACN-[(4aS,6aR,6bS,8aR,12aR)-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]-2,2,2-trifluoroacetamide
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C4C5CC(C)(C)CC[C@]5(NC(=O)C(F)(F)F)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C32H41F3N2O3/c1-26(2)11-13-31(37-25(40)32(33,34)35)14-12-30(7)23(18(31)16-26)20(38)15-22-28(5)17-19(36-8)24(39)27(3,4)21(28)9-10-29(22,30)6/h15,17-18,21,23H,9-14,16H2,1-7H3,(H,37,40)/t18?,21-,23?,28-,29+,30+,31-/m0/s1
InChIKeyVKOUCLXTADOOOK-LWNVCYLNSA-N
MW558.69 g/mol
LogP6.99
Rot. Bonds1

About N-[(4aS,6aR,6bS,8aR,12aR)-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]-2,2,2-trifluoroacetamide

N-[(4aS,6aR,6bS,8aR,12aR)-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]-2,2,2-trifluoroacetamide (PubChem CID 123382653) has the molecular formula C32H41F3N2O3 and a molecular weight of 558.69 g/mol. Its IUPAC name is N-[(4aS,6aR,6bS,8aR,12aR)-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]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4aS,6aR,6bS,8aR,12aR)-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]-2,2,2-trifluoroacetamide
PubChem CID123382653
Molecular FormulaC32H41F3N2O3
Molecular Weight558.69 g/mol
Exact Mass558.31
IUPAC NameN-[(4aS,6aR,6bS,8aR,12aR)-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]-2,2,2-trifluoroacetamide
SMILES[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C4C5CC(C)(C)CC[C@]5(NC(=O)C(F)(F)F)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C32H41F3N2O3/c1-26(2)11-13-31(37-25(40)32(33,34)35)14-12-30(7)23(18(31)16-26)20(38)15-22-28(5)17-19(36-8)24(39)27(3,4)21(28)9-10-29(22,30)6/h15,17-18,21,23H,9-14,16H2,1-7H3,(H,37,40)/t18?,21-,23?,28-,29+,30+,31-/m0/s1
InChIKeyVKOUCLXTADOOOK-LWNVCYLNSA-N
XLogP6.99
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.69
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[(4aS,6aR,6bS,8aR,12aR)-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]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

1-[(4aS,6aR,6bS,8aR,12aR)-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]-3-ethylurea
CID 123246412
N-[(4aS,6aR,6bS,8aR,12aR)-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]ethanesulfonamide
CID 123357179
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(cyclopropylmethylamino)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 157221092
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(dimethylamino)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 59203289
benzyl N-[(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-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]carbamate
CID 59203298
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 157197220
N-[(1S,2R,4aS,6aR,6bS,8aR,12aR,14aR,14bS)-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-2,3,4,5,6,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]-2,2-difluoropropanamide
CID 171454248
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-isocyanato-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 59203254
(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(6,6,6-trifluoro-3-oxohexyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 149177979
N-[(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicen-4a-yl]-2,2,2-trifluoroacetamide
CID 59203276
N-[(4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2,2-difluorobutanamide
CID 134527075
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(dimethylphosphorylmethyl)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 162698755

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6aR,6bS,8aR,12aR)-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]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4aS,6aR,6bS,8aR,12aR)-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]-2,2,2-trifluoroacetamide (CID 123382653) is N-[(4aS,6aR,6bS,8aR,12aR)-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]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4aS,6aR,6bS,8aR,12aR)-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]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4aS,6aR,6bS,8aR,12aR)-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]-2,2,2-trifluoroacetamide is [C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C4C5CC(C)(C)CC[C@]5(NC(=O)C(F)(F)F)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of N-[(4aS,6aR,6bS,8aR,12aR)-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]-2,2,2-trifluoroacetamide?
The InChIKey is VKOUCLXTADOOOK-LWNVCYLNSA-N. The full InChI is InChI=1S/C32H41F3N2O3/c1-26(2)11-13-31(37-25(40)32(33,34)35)14-12-30(7)23(18(31)16-26)20(38)15-22-28(5)17-19(36-8)24(39)27(3,4)21(28)9-10-29(22,30)6/h15,17-18,21,23H,9-14,16H2,1-7H3,(H,37,40)/t18?,21-,23?,28-,29+,30+,31-/m0/s1.
What are the key properties of N-[(4aS,6aR,6bS,8aR,12aR)-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]-2,2,2-trifluoroacetamide?
N-[(4aS,6aR,6bS,8aR,12aR)-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]-2,2,2-trifluoroacetamide has a molecular weight of 558.69 g/mol, XLogP of 6.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6aR,6bS,8aR,12aR)-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]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 123382653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).