methyl 2-[(3R,4R,5S)-4-[(1S,3aS,5R,6R,7R,7aR)-6,7-diacetyloxy-1-(furan-3-yl)-3a-hydroxy-7a-methyl-4-methylidene-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl]-5-acetyloxy-2,2,4-trimethyl-7-oxooxepan-3-yl]acetate
기본 정보
- CAS
77902-48-8- 표준 SMILES
C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)OC(C)(C)[C@@H]2CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O- InChIKey
KGHQFQLIHRQHPO-JEAQFBNKSA-N- 분자식
- C33H42O13
- 평균 분자량
- 646.7 g/mol
이름 및 식별자
- 우선 이름
- methyl 2-[(3R,4R,5S)-4-[(1S,3aS,5R,6R,7R,7aR)-6,7-diacetyloxy-1-(furan-3-yl)-3a-hydroxy-7a-methyl-4-methylidene-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl]-5-acetyloxy-2,2,4-trimethyl-7-oxooxepan-3-yl]acetate
- IUPAC
- methyl 2-[(3R,4R,5S)-4-[(1S,3aS,5R,6R,7R,7aR)-6,7-diacetyloxy-1-(furan-3-yl)-3a-hydroxy-7a-methyl-4-methylidene-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl]-5-acetyloxy-2,2,4-trimethyl-7-oxooxepan-3-yl]acetate
- 영어명
- (13α,14S,17S)-1α,11β,12α-Triacetoxy-21,23-epoxy-14-hydroxy-4a,4a-dimethyl-3,15-dioxo-A-homo-24-nor-4-oxa-6,7-seco-5α-chola-7,20,22-triene-6-carboxylic acid methyl ester
- 분자식
- C33H42O13
- 분자량
- 646.67878
이름 및 동의어
Dregeana 2(13α,14S,17S)-1α,11β,12α-Triacetoxy-21,23-epoxy-14-hydroxy-4a,4a-dimethyl-3,15-dioxo-A-homo-24-nor-4-oxa-6,7-seco-5α-chola-7,20,22-triene-6-carboxylic acid methyl ester
데이터베이스 식별자
- CAS
77902-48-8- Nikkaji
- J12.137A
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 182 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 46
- 형식 전하
- 0
- 복잡도
- 1,320
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