(Q82880114)

English

2-Hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-tetradecahydronaphtho[2,1-f]quinolin-8-yl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate

group of stereoisomers with the chemical formula C₃₃H₄₆Cl₂N₂O₃

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

588.2885486920001 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₃H₄₆Cl₂N₂O₃

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based on heuristic

inferred from SMILES

canonical SMILES

CC12CCC3C(CC=C4CC(OC(=O)CCCc5ccc(N(CCCl)CCCl)cc5)CCC43C)C1CCC(O)=N2

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C[C@]12CCC(OC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)NC(=O)CC[C@@H]12

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based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C33H46Cl2N2O3/c1-32-16-14-26(22-24(32)8-11-27-28(32)15-17-33(2)29(27)12-13-30(38)36-33)40-31(39)5-3-4-23-6-9-25(10-7-23)37(20-18-34)21-19-35/h6-10,26-29H,3-5,11-22H2,1-2H3,(H,36,38)/t26?,27-,28+,29+,32+,33+/m1/s1

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InChIKey

PBKHSKUCHZCYLT-AVMGXJNKSA-N

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26 December 2021

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DSSTOX compound identifier

DTXCID701339386

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(Q82880114)

2-Hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-tetradecahydronaphtho[2,1-f]quinolin-8-yl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate

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