L-Proline, 1-((3-beta,20-beta)-3-(((S)-6-deoxy-2-O-((S)-6-deoxy-6-(2-(methoxycarbonyl)-1-pyrrolidinyl)-6-oxo-beta-D-glucopyranosyl)-6-(2-(methoxycarbonyl)-1-pyrrolidinyl)-6-oxo-alpha-D-glucopyranosyl)oxy)-11,29-dioxoolean-12-en-29-yl)-, methyl ester
기본 정보
- CAS
171259-64-6- 표준 SMILES
COC(=O)[C@@H]1CCCN1C(=O)[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3CC[C@]4(C)[C@H]5C(=O)C=C6[C@@H]7C[C@@](C)(C(=O)N8CCC[C@H]8C(=O)OC)CC[C@]7(C)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](C(=O)N3CCC[C@H]3C(=O)OC)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
YTKUNMJJLLHRHL-BUPCEYEYSA-N- 분자식
- C60H89N3O19
- 평균 분자량
- 1,156.4 g/mol
- 단동위원소 질량
- 1,155.60902762
이름 및 식별자
- 우선 이름
- L-Proline, 1-((3-beta,20-beta)-3-(((S)-6-deoxy-2-O-((S)-6-deoxy-6-(2-(methoxycarbonyl)-1-pyrrolidinyl)-6-oxo-beta-D-glucopyranosyl)-6-(2-(methoxycarbonyl)-1-pyrrolidinyl)-6-oxo-alpha-D-glucopyranosyl)oxy)-11,29-dioxoolean-12-en-29-yl)-, methyl ester
- IUPAC
- methyl (2S)-1-[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]pyrrolidine-2-carboxylate
- 영어명
- methyl (2S)-1-[(2S,4aR,6aS,6aS,6bR,8aS,10S,12aS,14bR)-10-[(2S,3R,4S,5S ,6S)-4,5-dihydroxy-6-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-3- [(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[(2S)-2-methoxycarbonylpyrrolidin e-1-carbonyl]oxan-2-yl]oxy-oxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethy l-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbon yl]pyrrolidine-2-carboxylate
- 분자식
- C60H89N3O19
- 분자량
- 1156.36
이름 및 동의어
171259-64-6L-Proline, 1-((3-beta,20-beta)-3-(((S)-6-deoxy-2-O-((S)-6-deoxy-6-(2-(methoxycarbonyl)-1-pyrrolidinyl)-6-oxo-beta-D-glucopyranosyl)-6-(2-(methoxycarbonyl)-1-pyrrolidinyl)-6-oxo-alpha-D-glucopyranosyl)oxy)-11,29-dioxoolean-12-en-29-yl)-, methyl esterRefChem:1088258L-Proline, 1-[(3β,20β)-3-[[(S)-6-deoxy-2-O-[(S)-6-deoxy-6-[2-(methoxycarbonyl)-1-pyrrolidinyl]-6-oxo-β-D-glucopyranosyl]-6-[2-(methoxycarbonyl)-1-pyrrolidinyl]-6-oxo-α-D-glucopyranosyl]oxy]-11,29-dioxoolean-12-en-29-yl]-, methyl ester (9CI)methyl (2S)-1-[(2S,4aR,6aS,6aS,6bR,8aS,10S,12aS,14bR)-10-[(2S,3R,4S,5S ,6S)-4,5-dihydroxy-6-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-3- [(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[(2S)-2-methoxycarbonylpyrrolidin e-1-carbonyl]oxan-2-yl]oxy-oxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethy l-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbon yl]pyrrolidine-2-carboxylate
데이터베이스 식별자
- CAS
171259-64-6- PubChem CID
- 3075065
물성
구조 계산 물성
- XLogP
- 4.9
- 극성 표면적
- 295 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 19
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 82
- 형식 전하
- 0
- 복잡도
- 2,580
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