(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

C34H51F3N2O4 — CID 87104949

IUPAC(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
SMILESCON(C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](NC(C)=O)C(C)(C)C5CC[C@]43C)[C@@H]2C1)C(F)(F)F
InChIInChI=1S/C34H51F3N2O4/c1-20(40)38-25-11-12-31(6)24(28(25,2)3)10-13-33(8)26(31)23(41)18-21-22-19-30(5,27(42)39(43-9)34(35,36)37)15-14-29(22,4)16-17-32(21,33)7/h18,22,24-26H,10-17,19H2,1-9H3,(H,38,40)/t22-,24?,25-,26+,29+,30-,31-,32+,33+/m0/s1
InChIKeyKPYBBFGQJINCAA-NIAYZPQCSA-N
MW608.79 g/mol
LogP7.38
Rot. Bonds3

About (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

(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 (PubChem CID 87104949) has the molecular formula C34H51F3N2O4 and a molecular weight of 608.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87104949
Molecular FormulaC34H51F3N2O4
Molecular Weight608.79 g/mol
Exact Mass608.38
IUPAC Name(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
SMILESCON(C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](NC(C)=O)C(C)(C)C5CC[C@]43C)[C@@H]2C1)C(F)(F)F
InChIInChI=1S/C34H51F3N2O4/c1-20(40)38-25-11-12-31(6)24(28(25,2)3)10-13-33(8)26(31)23(41)18-21-22-19-30(5,27(42)39(43-9)34(35,36)37)15-14-29(22,4)16-17-32(21,33)7/h18,22,24-26H,10-17,19H2,1-9H3,(H,38,40)/t22-,24?,25-,26+,29+,30-,31-,32+,33+/m0/s1
InChIKeyKPYBBFGQJINCAA-NIAYZPQCSA-N
XLogP7.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.79
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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)-10-acetamido-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-propan-2-yloxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 87104230
(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
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
(4aS,6aR,6aS,6bR,12aS,14bS)-N-cyclopropyloxy-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 87282643
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
(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
(2S,4aS,6aS,6bR,10S,12aS,14bR)-10-(3-carboxypropanoylamino)-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 11330936
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoylamino)-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 52940823
[(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CON(C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](NC(C)=O)C(C)(C)C5CC[C@]43C)[C@@H]2C1)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is KPYBBFGQJINCAA-NIAYZPQCSA-N. The full InChI is InChI=1S/C34H51F3N2O4/c1-20(40)38-25-11-12-31(6)24(28(25,2)3)10-13-33(8)26(31)23(41)18-21-22-19-30(5,27(42)39(43-9)34(35,36)37)15-14-29(22,4)16-17-32(21,33)7/h18,22,24-26H,10-17,19H2,1-9H3,(H,38,40)/t22-,24?,25-,26+,29+,30-,31-,32+,33+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 608.79 g/mol, XLogP of 7.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87104949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).