N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide

C32H49F3N2O5S — CID 75969420

IUPACN-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
SMILESCN(O)C(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(NS(=O)(=O)C(F)(F)F)C(C)(C)C5CCC43C)C2C1
InChIInChI=1S/C32H49F3N2O5S/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)36-43(41,42)32(33,34)35)21(38)17-19-20-18-28(4,25(39)37(8)40)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24,36,40H,9-16,18H2,1-8H3
InChIKeySOEXDDXZNDZBHI-UHFFFAOYSA-N
MW630.81 g/mol
LogP6.62
Rot. Bonds3

About N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide

N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (PubChem CID 75969420) has the molecular formula C32H49F3N2O5S and a molecular weight of 630.81 g/mol. Its IUPAC name is N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide.

Molecular Properties

Compound NameN-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
PubChem CID75969420
Molecular FormulaC32H49F3N2O5S
Molecular Weight630.81 g/mol
Exact Mass630.33
IUPAC NameN-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
SMILESCN(O)C(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(NS(=O)(=O)C(F)(F)F)C(C)(C)C5CCC43C)C2C1
InChIInChI=1S/C32H49F3N2O5S/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)36-43(41,42)32(33,34)35)21(38)17-19-20-18-28(4,25(39)37(8)40)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24,36,40H,9-16,18H2,1-8H3
InChIKeySOEXDDXZNDZBHI-UHFFFAOYSA-N
XLogP6.62
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.81
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide with MolForge

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Related Compounds

N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 76685516
(2S,4aS,6aR,6aS,6bR,10R,12aS,14bR)-10-amino-N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 87104409
N,10-dihydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 75967996
[(3R,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-[hydroxy(methyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 87104781
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-acetamido-N-methoxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-(trifluoromethyl)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 87104949
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-acetamido-N-ethoxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 87104342
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(methoxyamino)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 52947144
(2S,4aS,6aS,6bR,10S,12aS)-10-acetamido-N-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 46916993
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-N-cyclopropyloxy-10-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 87104551
methyl (2S,4aS,6aR,6aS,6bR,8aR,12aS)-10-amino-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 157457823
potassium 2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]amino]-2-oxoacetate
CID 102215573
(6aR,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 67197437

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The IUPAC name of N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (CID 75969420) is N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide.
What is the SMILES notation for N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The canonical SMILES for N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is CN(O)C(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(NS(=O)(=O)C(F)(F)F)C(C)(C)C5CCC43C)C2C1.
What is the InChIKey of N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The InChIKey is SOEXDDXZNDZBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49F3N2O5S/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)36-43(41,42)32(33,34)35)21(38)17-19-20-18-28(4,25(39)37(8)40)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24,36,40H,9-16,18H2,1-8H3.
What are the key properties of N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide has a molecular weight of 630.81 g/mol, XLogP of 6.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-13-oxo-10-(trifluoromethylsulfonylamino)-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 75969420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).