Azaspiracid

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C47H71NO12
Molecular Weight	842.0661
Optical Activity	( - )
Defined Stereocenters	20 / 20
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@]1(C[C@@]2([H])O[C@@]3(CC[C@]4(CC=C[C@H](O4)\C=C\CCC(O)=O)O3)[C@H](C)C[C@@]2([H])O1)[C@H](O)[C@]5(O)O[C@@H]([C@@H](C)C[C@H]5C)C(=C)C[C@@]67C[C@@H](C)C[C@H](O6)[C@@]8([H])O[C@]9(C[C@@]8([H])O7)NC[C@H](C)C[C@@H]9C

InChI

InChIKey=BVZWTQCTAVYACS-KMOFIGAKSA-N

InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-12,26-28,30-38,40-42,48,51-52H,4,9,13-25H2,1-3,5-7H3,(H,49,50)/b11-8+/t26-,27+,28-,30-,31+,32+,33+,34+,35+,36?,37-,38+,40-,41+,42-,43-,44-,45-,46+,47+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C47H71NO12
Molecular Weight	842.0661
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	20 / 20
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 09:47:02 UTC 2023` Edited by `admin` on `Sat Dec 16 09:47:02 UTC 2023`
Record UNII	L7T6T5J56J
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Azaspiracid

Common Name

English

4-Pentenoic acid, 5-[(2S,2′R,2′′R,3aR,6R,6′′R,7aR)-2-[(R)-[(2R,3R,5S,6S)-6-[1-[[(2S,3′S,3aR,5S,5′R,7S,9R,9aR)-hexahydro-3′,5′,7-trimethylspiro[5,9-epoxy-2H-furo[3,2-b]oxocin-2,2′-piperidin]-5(3H)-yl]methyl]ethenyl]tetrahydro-2-hydroxy

Systematic Name

English

AZASPIRACID [HSDB]

Common Name

English

Azaspiracid, (-)-

Common Name

English

(-)-Azaspiracid

Common Name

English

Azaspiracid 1

Common Name

English

(4E)-5-[(2S,2′R,2′′R,3aR,6R,6′′R,7aR)-2-[(R)-[(2R,3R,5S,6S)-6-[1-[[(2S,3′S,3aR,5S,5′R,7S,9R,9aR)-Hexahydro-3′,5′,7-trimethylspiro[5,9-epoxy-2H-furo[3,2-b]oxocin-2,2′-piperidin]-5(3H)-yl]methyl]ethenyl]tetrahydro-2-hydroxy-3,5-dimethyl

Systematic Name

English

Code System Code Type Description

HSDB

214899-21-5