3-[(3S,5R,8R,9S,10S,13S,14R,16S,17S)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
기본 정보
- CAS
50906-57-5- 표준 SMILES
C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@H]4[C@H]5C[C@H](O)[C@H](C6=CC(=O)OC6)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
YWYRTHRLDXNBBN-YEJJCWBHSA-N- 분자식
- C35H54O13
- 평균 분자량
- 682.8 g/mol
- 단동위원소 질량
- 682.35644177
이름 및 식별자
- 우선 이름
- 3-[(3S,5R,8R,9S,10S,13S,14R,16S,17S)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
- IUPAC
- 3-[(3S,5R,8R,9S,10S,13S,14R,16S,17S)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
- 영어명
- 3β-[(4-O-β-D-Glucopyranosyl-6-deoxy-α-L-mannopyranosyl)oxy]-16β-hydroxy-5β-card-20(22)-enolide
- 분자식
- C37H56O15
- 분자량
- 740.83
이름 및 동의어
Rhodexin CCryptostigmin II3β-[(4-O-β-D-Glucopyranosyl-6-deoxy-α-L-mannopyranosyl)oxy]-16β-hydroxy-5β-card-20(22)-enolide3β-[[4-O-(β-D-Glucopyranosyl)-6-deoxy-α-L-mannopyranosyl]oxy]-16β-hydroxy-5β-card-20(22)-enolideCard-20(22)-enolide, 16-(acetyloxy)-3-[(6-deoxy-4-O-β-D-glucopyranosyl-α-L-mannopyranosyl)oxy]-14-hydroxy-, (3β,5β,16β)-3-[(3S,5R,8R,9S,10S,13S,14R,16S,17S)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
데이터베이스 식별자
- CAS
50906-57-5- PubChem CID
- 102116873
- Nikkaji
- J108.025C
물성
구조 계산 물성
- XLogP
- 0.9
- 극성 표면적
- 205 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 48
- 형식 전하
- 0
- 복잡도
- 1,230
물리화학적 성질
- 끓는 점
- 892.6 · 892.6±65.0 °C(Predicted)
- 밀도
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.89 · 12.89±0.70(Predicted)
화학 및 산업
공급사1 곳
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
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