S-0139

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C43H53NO9.2Na
Molecular Weight	773.8618
Optical Activity	UNSPECIFIED
Defined Stereocenters	7 / 7
E/Z Centers	2
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[Na+].[Na+].[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]4(COC(=O)\C=C\C3=C(NC(=O)\C=C\C([O-])=O)C=CC(O)=C3)C2=CC[C@]5([H])[C@@]6(C)CCC(=O)C(C)(C)[C@]6([H])CC[C@@]45C)C([O-])=O

InChI

InChIKey=IFRVJMXGQTZXKQ-HECZARPRSA-L

InChI=1S/C43H55NO9.2Na/c1-38(2)19-20-42(37(51)52)21-22-43(25-53-36(50)14-7-26-23-27(45)8-10-30(26)44-34(47)12-13-35(48)49)28(29(42)24-38)9-11-32-40(5)17-16-33(46)39(3,4)31(40)15-18-41(32,43)6;;/h7-10,12-14,23,29,31-32,45H,11,15-22,24-25H2,1-6H3,(H,44,47)(H,48,49)(H,51,52);;/q;2*+1/p-2/b13-12+,14-7+;;/t29-,31-,32+,40-,41+,42-,43-;;/m0../s1

HIDE SMILES / InChI

Molecular Formula	C43H53NO9
Molecular Weight	727.8822
Charge	-2
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	7 / 7
E/Z Centers	2
Optical Activity	UNSPECIFIED

Molecular Formula	Na
Molecular Weight	22.9898
Charge	1
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 09:42:31 UTC 2023` Edited by `admin` on `Sat Dec 16 09:42:31 UTC 2023`
Record UNII	CXQ71T7YTY
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

S-0139

Code

English

S 0139

Code

English

OLEAN-12-EN-28-OIC ACID, 27-(((2E)-3-(2-(((2E)-3-CARBOXY-1-OXO-2-PROPENYL)AMINO)-5-HYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-3-OXO-, SODIUM SALT (1:2)

Common Name

English

737004

Code

English

SB-737004

Code

English

97-139

Code

English

OLEAN-12-EN-28-OIC ACID, 27-((3-(2-((3-CARBOXY-1-OXO-2-PROPENYL)AMINO)-5-HYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-3-OXO-, DISODIUM SALT, (27(E(E)))-

Systematic Name

English

Code System Code Type Description

PUBCHEM

54687463