(8S,9R,13R,14R,16R,17R)-3,16-dihydroxy-4,9,13,14-tetramethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one
기본 정보
- 표준 SMILES
Cc1c(O)c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2c1CC[C@@H]1[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)(C)O)[C@H](O)C[C@]12C- InChIKey
QWGUIPMTPWNYMF-BYELSSJISA-N- 분자식
- C41H64O17
- 평균 분자량
- 828.9 g/mol
- 단동위원소 질량
- 828.41435059
개요
QWGUIPMTPWNYMF-BYELSSJISA-N has been reported in Cyclanthera pedata with data available.
이름 및 식별자
- 우선 이름
- (8S,9R,13R,14R,16R,17R)-3,16-dihydroxy-4,9,13,14-tetramethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one
- IUPAC
- (8S,9R,13R,14R,16R,17R)-3,16-dihydroxy-4,9,13,14-tetramethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one
물성
구조 계산 물성
- XLogP
- -0.5
- 극성 표면적
- 297 Ų
- 수소 결합 공여자 수
- 12
- 수소 결합 수용자 수
- 17
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 58
- 형식 전하
- 0
- 복잡도
- 1,470
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