Batrachotoxinin A, 20-(2,5-dimethylpyrrole-3-carboxylate)

HCID 32067

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Basic information

CAS: 23756-88-9
Standard SMILES: Cc1cc(C(=O)OC(C)C2=CC[C@@]34OCCN(C)CC23C[C@@H](O)C23O[C@@]5(O)CC[C@@]2(C)[C@H](CC=C34)C5)c(C)[nH]1
InChIKey: FEJYTCQEXYRBQW-NARMBRKISA-N
Molecular formula: C31H42N2O6
Average molar mass: 538.7 g/mol
Monoisotopic mass: 538.30428706

Names & identifiers

Preferred name: Batrachotoxinin A, 20-(2,5-dimethylpyrrole-3-carboxylate)
IUPAC: 1-[(1R,5R,6S,9S,12R)-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate
English name: Batrachotoxinin A 20-(2,5-dimethyl-1H-pyrrole-3-carboxylate)
Molecular formula: C31H42N2O6
Molecular weight: 538.69

Names & synonyms

BRN 161338423756-88-9Batrachotoxinin A, 20-(2,5-dimethyl-1H-pyrrole-3-carboxylate)BATRACHOTOXININ A, 20-(2,5-DIMETHYLPYRROLE-3-CARBOXYLATE)RefChem:320979DTXSID409465391-(9,12-Dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl)ethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate1-[(5aR,7aR,9S,11aS,12R)-9,12-Dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl 2,5-dimethyl-1H-pyrrole-3-carboxylateBatrachotoxinin A 20-(2,5-dimethyl-1H-pyrrole-3-carboxylate)1H-Pyrrole-3-carboxylic acid, 2,5-dimethyl-, 1-(1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-9,12-dihydroxy-2,11a-dimethyl-7H-9,11b-epoxy-13a,5a-propenophenanthro[2,1-f][1,4]oxazepin-14-yl)ethyl ester, [5aR-[5aα,7aβ,9α,11aβ,11bα,12α,13aα,14(S*)]]- (9CI)

Database identifiers

CAS: 23756-88-9

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 104 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 39
Formal charge: 0
Complexity: 1,140

Physicochemical properties

Boiling point: 744 · 744.0±60.0 °C(Predicted)
Density: 1.34 · 1.34±0.1 g/cm3(Predicted)
pka: 14 · 14+-.0.70(Predicted)

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