(8R,9S,10R,12R,13S,14S,16S,17R)-12,16-dihydroxy-17-[(2S,3S,6R)-3-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
기본 정보
- 표준 SMILES
C[C@H](CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
KBOYYAOBNDMUQQ-GILNANDQSA-N- 분자식
- C33H54O10
- 평균 분자량
- 610.8 g/mol
- 단동위원소 질량
- 610.37169793
개요
(8R,9S,10R,12R,13S,14S,16S,17R)-12,16-dihydroxy-17-[(2S,3S,6R)-3-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has been reported in Hosta longipes with data available.
이름 및 식별자
- 우선 이름
- (8R,9S,10R,12R,13S,14S,16S,17R)-12,16-dihydroxy-17-[(2S,3S,6R)-3-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
- IUPAC
- (8R,9S,10R,12R,13S,14S,16S,17R)-12,16-dihydroxy-17-[(2S,3S,6R)-3-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
이름 및 동의어
CHEMBL2337721
데이터베이스 식별자
- ChEMBL
CHEMBL2337721
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 177 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 1,040
관련 반응
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