SIAMENOSIDE I

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C54H92O24
Molecular Weight	1125.2939
Optical Activity	UNSPECIFIED
Defined Stereocenters	30 / 30
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C)[C@H](C)CC[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)O

InChI

InChIKey=XJIPREFALCDWRQ-UYQGGQRHSA-N

InChI=1S/C54H92O24/c1-22(23-15-16-52(6)30-12-10-24-25(54(30,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)39(64)35(60)27(19-56)73-47)9-13-33(51(4,5)70)77-49-45(78-48-44(69)40(65)36(61)28(20-57)74-48)41(66)37(62)29(75-49)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h10,22-23,25-49,55-70H,9,11-21H2,1-8H3/t22-,23-,25-,26-,27-,28-,29-,30+,31-,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,52+,53-,54+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C54H92O24
Molecular Weight	1125.2939
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	30 / 30
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 17:57:14 GMT 2023` Edited by `admin` on `Sat Dec 16 17:57:14 GMT 2023`
Record UNII	L34LUJ2UPB
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

SIAMENOSIDE I

Common Name

English

.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,9.BETA.,10.ALPHA.,11.ALPHA.,24R)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-11,25-DIHYDROXY-9-METHYL-19-NORLANOST-5-EN-24-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->6))-

Systematic Name

English

SHIKONIN(SH)

Common Name

English

(3.BETA.,9.BETA.,10.ALPHA.,11.ALPHA.,24R)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-11,25-DIHYDROXY-9-METHYL-19-NORLANOST-5-EN-24-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->6))-.BETA.-D-GLUCOPYRANOSIDE

Systematic Name

English

(2S,3R,4S,5S,6R)-2-((2S,3R,4S,5S,6R)-4,5-dihydroxy-2-((3R,6R)-2-hydroxy-6-((3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-2,3,4,7,8,9,10,11,12,13,14,15,

Systematic Name

English

Code System Code Type Description

CAS

126105-12-2