기본 정보
- CAS
78697-56-0- 표준 SMILES
C=C(C)[C@@H]1Cc2oc(cc2C=O)[C@@H]2O[C@]2(C)C[C@H]2OC(=O)[C@@]3(O[C@H]23)[C@@H](OC(C)=O)C1- InChIKey
KGRIGHVGXOOCOY-ALYDTWDZSA-N- 분자식
- C22H24O8
- 평균 분자량
- 416.4 g/mol
- 단동위원소 질량
- 416.14711772
개요
[(1R,2S,4S,10R,12R,14R,15R)-7-formyl-12-methyl-17-oxo-4-prop-1-en-2-yl-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate has been reported in Lophogorgia, Leptogorgia alba, and Leptogorgia violacea with data available.
이름 및 식별자
- 우선 이름
- (1R,2S,4S,10R,12R,14R,15R)-2-(Acetyloxy)-12-methyl-4-(1-methylethenyl)-17-oxo-11,16,18,19-tetraoxapentacyclo(12.2.2.16,9.01,15.010,12)nonadeca-6,8-diene-7-carboxaldehyde
- IUPAC
- [(1R,2S,4S,10R,12R,14R,15R)-7-formyl-12-methyl-17-oxo-4-prop-1-en-2-yl-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate
이름 및 동의어
Lophotoxin78697-56-06LL2IET05811,16,18,19-Tetraoxapentacyclo(12.2.2.16,9.01,15.010,12)nonadeca-6,8-diene-7-carboxaldehyde, 2-(acetyloxy)-12-methyl-4-(1-methylethenyl)-17-oxo-, (1R,2S,4S,10R,12R,14R,15R)-11,16,18,19-Tetraoxapentacyclo(12.2.2.16,9.01,15.010,12)nonadeca-6,8-diene-7-carboxaldehyde, 2-(acetyloxy)-12-methyl-4-(1-methylethenyl)-17-oxo-, (1R-(1R*,2S*,4S*,10R*,12R*,14R*,15R*))-[(1R,2S,4S,10R,12R,14R,15R)-7-formyl-12-methyl-17-oxo-4-prop-1-en-2-yl-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate((1R,2S,4S,10R,12R,14R,15R)-7-formyl-12-methyl-17-oxo-4-prop-1-en-2-yl-11,16,18,19-tetraoxapentacyclo(12.2.2.16,9.01,15.010,12)nonadeca-6,8-dien-2-yl) acetateRefChem:905694((1S,2R,4R,10S,12R,14S,15S)-7-formyl-12-methyl-17-oxo-4-prop-1-en-2-yl-11,16,18,19-tetraoxapentacyclo(12.2.2.16,9.01,15.010,12)nonadeca-6,8-dien-2-yl) acetate(1R,2S,4S,10R,12R,14R,15R)-2-(Acetyloxy)-12-methyl-4-(1-methylethenyl)-17-oxo-11,16,18,19-tetraoxapentacyclo(12.2.2.16,9.01,15.010,12)nonadeca-6,8-diene-7-carboxaldehydeBRN 4339458UNII-6LL2IET058
이름 더 보기
LOPHOTOXIN [MI]orb1696372AKOS040752671(22R,23R,41R,44R,45R,5S,7S)-14-formyl-23-methyl-42-oxo-7-(prop-1-en-2-yl)-43,46-dioxa-1(2,5)-furana-2(2,3)-oxirana-4(4,1)-bicyclo[3.1.0]hexanacyclooctaphane-5-yl acetate11,16,18,19-Tetraoxapentacyclo(12.2.2.1(sup 6,9).0(sup 1,15).0(10,12))nonadeca-6,8-diene-7-carboxaldehyde, 2-(acetyloxy)-12-methyl-4-(1-methylethenyl)-17-oxo-, (1R-(1R*,2S*,4S*,10R*,12R*,14R*,15R*))-T32870
데이터베이스 식별자
- CAS
78697-56-0- PubChem CID
- 108179
- ChEMBL
CHEMBL298985- UNII
- 6LL2IET058
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 108 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 809
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