(3S,4R,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-17-[(2R)-5-[[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol
기본 정보
- CAS
107041-31-6- 표준 SMILES
CO[C@H]1[C@H](O[C@H]2[C@H](OCC(CC[C@@H](C)[C@H]3[C@@H](O)[C@@H](O)[C@@H]4[C@]3(C)CC[C@@H]3[C@@]5(C)CC[C@H](O)[C@H](O)[C@@H]5[C@@H](O)C[C@]34O)C(C)C)O[C@@H](CO)[C@@H]2O)OC[C@@H](OC)[C@@H]1O- InChIKey
DSRYECYEUCKTQR-YXGMZETFSA-N- 분자식
- C40H70O15
- 평균 분자량
- 791 g/mol
- 단동위원소 질량
- 790.47147152
이름 및 식별자
- 우선 이름
- (3S,4R,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-17-[(2R)-5-[[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol
- IUPAC
- (3S,4R,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-17-[(2R)-5-[[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol
- 영어명
- (24ξ)-28-[[2-O-(2-O,4-O-Dimethyl-β-D-xylopyranosyl)-α-L-arabinofuranosyl]oxy]-5α-ergostane-3β,4β,6α,8,15β,16β-hexaol
- 분자식
- C40H70O15
- 분자량
- 790.9748
이름 및 동의어
Culcitoside C2(24ξ)-28-[[2-O-(2-O,4-O-Dimethyl-β-D-xylopyranosyl)-α-L-arabinofuranosyl]oxy]-5α-ergostane-3β,4β,6α,8,15β,16β-hexaol
데이터베이스 식별자
- CAS
107041-31-6- PubChem CID
- 101606498
- Nikkaji
- J410.819A
물성
구조 계산 물성
- XLogP
- 0.9
- 극성 표면적
- 237 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 55
- 형식 전하
- 0
- 복잡도
- 1,280
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