(1S,4aR,5S,8aS)-5-[(3S)-4-[(2S,3aS,7bS,11aS,11bR)-6,7-dihydroxy-7b,11,11-trimethyl-5-propan-2-yl-3a,8,9,10,11a,11b-hexahydrophenanthro[9,10-d][1,3]dioxol-2-yl]-3-methylbutyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
기본 정보
- 표준 SMILES
C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1CC[C@H](C)C[C@H]1O[C@H]2[C@@H](O1)c1cc(C(C)C)c(O)c(O)c1[C@@]1(C)CCCC(C)(C)[C@H]21- InChIKey
XWJQKJGYCVQLON-GRBTWQKKSA-N- 분자식
- C40H60O6
- 평균 분자량
- 636.9 g/mol
- 단동위원소 질량
- 636.43898964
개요
(1S,4aR,5S,8aS)-5-[(3S)-4-[(2S,3aR,3bS,7aS,11bS)-8,9-dihydroxy-10-isopropyl-4,4,7a-trimethyl-2H,3aH,3bH,5H,6H,7H,11bH-phenanthro[9,10-d][1,3]dioxol-2-yl]-3-methylbutyl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid has been reported in Cryptomeria japonica with data available.
이름 및 식별자
- 우선 이름
- (1S,4aR,5S,8aS)-5-[(3S)-4-[(2S,3aS,7bS,11aS,11bR)-6,7-dihydroxy-7b,11,11-trimethyl-5-propan-2-yl-3a,8,9,10,11a,11b-hexahydrophenanthro[9,10-d][1,3]dioxol-2-yl]-3-methylbutyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
- IUPAC
- (1S,4aR,5S,8aS)-5-[(3S)-4-[(2S,3aS,7bS,11aS,11bR)-6,7-dihydroxy-7b,11,11-trimethyl-5-propan-2-yl-3a,8,9,10,11a,11b-hexahydrophenanthro[9,10-d][1,3]dioxol-2-yl]-3-methylbutyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
물성
구조 계산 물성
- XLogP
- 10.4
- 극성 표면적
- 96.2 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 46
- 형식 전하
- 0
- 복잡도
- 1,160
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