CANCENTRINE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C36H34N2O7
Molecular Weight	606.6644
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]12C[C@]3([N@@]4CCC5=C6C4=C(C3=O)C7=C(OC6=C(OC)C=C5)C(O)=C(OC)C=C7)[C@@]8([H])OC9=C%10C(C[C@@H]1N(C)CC[C@]28%10)=CC=C9OC

InChI

InChIKey=XWPPHGONALRWBY-IQXPYEGDSA-N

InChI=1S/C36H34N2O7/c1-37-14-12-35-20-16-36(34(35)45-32-24(43-4)9-6-18(27(32)35)15-21(20)37)33(40)26-19-7-10-22(41-2)29(39)30(19)44-31-23(42-3)8-5-17-11-13-38(36)28(26)25(17)31/h5-10,20-21,34,39H,11-16H2,1-4H3/t20-,21+,34+,35-,36-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C36H34N2O7
Molecular Weight	606.6644
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 10:32:29 GMT 2023` Edited by `admin` on `Sat Dec 16 10:32:29 GMT 2023`
Record UNII	72U0C7PAAV
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CANCENTRINE

Common Name

English

(4'S-(4'.ALPHA.,4'A.BETA.,6'.BETA.,6'A.BETA.,11'BS*))-1,1',2,2',3',4',4'A,5'-OCTAHYDRO-7-HYDROXY-5,8,8'-TRIMETHOXY-3'-METHYLSPIRO(BENZO(2,3)(1)BENZOXEPINO(6,5,4-GHI)INDOLIZINE-12(11H),6'(6'AH)-(4,11)METHANOBENZOFURO(3',2':2,3)CYCLOPENTA(1,2-C)PYRIDIN)-11

Systematic Name

English

SPIRO(BENZO(2,3)(1)BENZOXEPINO(6,5,4-GHI)INDOLIZINE-12(11H),6'(6'AH)-(4,11)METHANOBENZOFURO(3',2':2,3)CYCLOPENTA(1,2-C)PYRIDIN)-11-ONE, 1,1',2,2',3',4',4'A,5'-OCTAHYDRO-7-HYDROXY-5,8,8'-TRIMETHOXY-3'-METHYL-, (4'S,4'AS,6'S,6'AS,11'BR)-

Systematic Name

English

Code System Code Type Description

PUBCHEM

101588305

Created by admin on Sat Dec 16 10:32:29 GMT 2023 , Edited by admin on Sat Dec 16 10:32:29 GMT 2023

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CAS

29477-90-5

Created by admin on Sat Dec 16 10:32:29 GMT 2023 , Edited by admin on Sat Dec 16 10:32:29 GMT 2023

PRIMARY

EPA CompTox

DTXSID40420147

Created by admin on Sat Dec 16 10:32:29 GMT 2023 , Edited by admin on Sat Dec 16 10:32:29 GMT 2023

PRIMARY

FDA UNII

72U0C7PAAV

Created by admin on Sat Dec 16 10:32:29 GMT 2023 , Edited by admin on Sat Dec 16 10:32:29 GMT 2023

PRIMARY