(3R,5R,8R,9R,10R,12R,13S,14R,17R)-17-[(2S,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol
기본 정보
- 표준 SMILES
C=C(C)[C@H](O)CC[C@](C)(O)[C@@]1(O)CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@]12C- InChIKey
GTRLKOLLAMWWRB-XQWKPYBISA-N- 분자식
- C30H52O5
- 평균 분자량
- 492.7 g/mol
- 단동위원소 질량
- 492.38147476
개요
(3R,5R,8R,9R,10R,12R,13S,14R,17R)-17-[(2S,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol has been reported in Betula pendula with data available.
이름 및 식별자
- 우선 이름
- (3R,5R,8R,9R,10R,12R,13S,14R,17R)-17-[(2S,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol
- IUPAC
- (3R,5R,8R,9R,10R,12R,13S,14R,17R)-17-[(2S,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol
물성
구조 계산 물성
- XLogP
- 5
- 극성 표면적
- 101 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 856
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