[(3S,4R,5R,6S)-4-hydroxy-6-[[(1S,2S,4S,6S,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate
기본 정보
- 표준 SMILES
C=C(CC[C@]1(OC)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](OS(=O)(=O)O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
YKXIZNMSSDBADH-ZURLXEFXSA-N- 분자식
- C45H72O21S
- 평균 분자량
- 981.1 g/mol
- 단동위원소 질량
- 980.42868032
이름 및 식별자
- 우선 이름
- [(3S,4R,5R,6S)-4-hydroxy-6-[[(1S,2S,4S,6S,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate
- IUPAC
- [(3S,4R,5R,6S)-4-hydroxy-6-[[(1S,2S,4S,6S,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate
물성
구조 계산 물성
- XLogP
- -0.4
- 극성 표면적
- 328 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 21
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 67
- 형식 전하
- 0
- 복잡도
- 1,900
관련 반응
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