[(3S,4R,5R,6S,8R,9S,10R,13R,14S,15S,16R,17R)-17-[(1R,4R)-4-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxy-tetrahydropyran-2-yl]oxyethyl]-1,5-dimethyl-hexyl]-3,4,15,16-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
기본 정보
- CAS
753444-83-6- 표준 SMILES
CO[C@@H]1CO[C@@H](OCC[C@@H](CC[C@@H](C)[C@H]2[C@@H](O)[C@@H](O)[C@H]3[C@@H]4C[C@H](OS(=O)(=O)O)[C@H]5[C@@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(C)C)[C@H](O)[C@H]1O- InChIKey
WTIPFRWIYJVRGS-XCIXNCJBSA-N- 분자식
- C35H62O13S
- 평균 분자량
- 722.9 g/mol
- 단동위원소 질량
- 722.3911132
개요
[(1R,2R,3S,3aS,3bR,5S,5aR,6R,7S,9aR,9bS,11aR)-1-[(2R,5R)-5-(2-{[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-2,3,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid has been reported in Certonardoa semiregularis with data available.
이름 및 식별자
- 우선 이름
- [(3S,4R,5R,6S,8R,9S,10R,13R,14S,15S,16R,17R)-17-[(1R,4R)-4-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxy-tetrahydropyran-2-yl]oxyethyl]-1,5-dimethyl-hexyl]-3,4,15,16-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
- IUPAC
- [(3S,4R,5R,6S,8R,9S,10R,13R,14S,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3,4,15,16-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
이름 및 동의어
CHEMBL1208172DTXSID601104887[(3S,4R,5R,6S,8R,9S,10R,13R,14S,15S,16R,17R)-17-[(1R,4R)-4-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxy-tetrahydropyran-2-yl]oxyethyl]-1,5-dimethyl-hexyl]-3,4,15,16-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate753444-83-6.beta. -D-Xylopyranoside, (3.beta. ,4.beta. ,5.alpha.,6.alpha.,15.beta. ,16.beta. ,24R)-3,4,15,16-tetrahydroxy-6-(sulfooxy)stigmastan-29-yl 4-O-methyl-Stigmastane-3,4,6,15,16-pentol, 29-[(4-O-methyl-I(2)-D-xylopyranosyl)oxy]-, 6-(hydrogen sulfate), (3I(2),4I(2),5I+/-,6I+/-,15I(2),16I(2),24R)-
데이터베이스 식별자
- CAS
753444-83-6- PubChem CID
- 505379
- DTXSID
DTXSID601104887- ChEMBL
CHEMBL1208172
물성
구조 계산 물성
- XLogP
- 2.7
- 극성 표면적
- 221 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 49
- 형식 전하
- 0
- 복잡도
- 1,210
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