5,12-NAPHTHACENEDIONE, 8-ACETYL-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-1-METHOXY-10-((2,3,6-TRIDEOXY-3-((N-(N,N-DIMETHYLGLYCYL)GLYCYL)AMINO)-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-, MONOHYDROCHLORIDE, (8S-CIS)-

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C33H39N3O12.ClH
Molecular Weight	706.137
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 5,12-NAPHTHACENEDIONE, 8-ACETYL-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-1-METHOXY-10-((2,3,6-TRIDEOXY-3-((N-(N,N-DIMETHYLGLYCYL)GLYCYL)AMINO)-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-, MONOHYDROCHLORIDE, (8S-CIS)-

Structure Search

SMILES

Cl.[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(=O)C4=C(OC)C=CC=C4C3=O)C(O)=C12)C(C)=O)O[C@H]5C[C@H](NC(=O)CNC(=O)CN(C)C)[C@H](O)[C@H](C)O5

InChI

InChIKey=ZVPGKONLVQAMJZ-SGLHZKEVSA-N

InChI=1S/C33H39N3O12.ClH/c1-14-28(40)18(35-21(38)12-34-22(39)13-36(3)4)9-23(47-14)48-20-11-33(45,15(2)37)10-17-25(20)32(44)27-26(30(17)42)29(41)16-7-6-8-19(46-5)24(16)31(27)43;/h6-8,14,18,20,23,28,40,42,44-45H,9-13H2,1-5H3,(H,34,39)(H,35,38);1H/t14-,18-,20-,23-,28+,33-;/m0./s1

HIDE SMILES / InChI

Molecular Formula	C33H39N3O12
Molecular Weight	669.6757
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	6 / 6
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	ClH
Molecular Weight	36.461
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 18:35:16 GMT 2023` Edited by `admin` on `Sat Dec 16 18:35:16 GMT 2023`
Record UNII	3G365OSY3E
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

5,12-NAPHTHACENEDIONE, 8-ACETYL-7,8,9,10-TETRAHYDRO-6,8,11-TRIHYDROXY-1-METHOXY-10-((2,3,6-TRIDEOXY-3-((N-(N,N-DIMETHYLGLYCYL)GLYCYL)AMINO)-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-, MONOHYDROCHLORIDE, (8S-CIS)-

Common Name

English

NSC-246132

Code

English

Code System Code Type Description

EPA CompTox

DTXSID50973735