(Q83110940)

English

Regroton

chemical compound

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Statements

type of chemical entity

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yohimbinoid alkaloid

1 reference

based on heuristic

inferred from SMILES

946.2861863720001 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₇H₅₁ClN₄O₁₃S

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC.NS(=O)(=O)c1cc(C2(O)N=C(O)c3ccccc32)ccc1Cl

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC.NS(=O)(=O)c1cc(C2(O)N=C(O)c3ccccc32)ccc1Cl

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI=1S/C33H40N2O9.C14H11ClN2O4S/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19;15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3;1-7,19H,(H,17,18)(H2,16,20,21)/t18-,22+,24-,27-,28+,31+;/m1./s1

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QUKQHGBTKWBMAR-BQTSRIDJSA-N

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CAS Registry Number

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1 reference

matched by identifier from

QUKQHGBTKWBMAR-BQTSRIDJSA-N

DSSTox substance ID

1 reference

matched by identifier from

QUKQHGBTKWBMAR-BQTSRIDJSA-N

DSSTOX compound identifier

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