기본 정보
- CAS
146713-99-7- 표준 SMILES
COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(C)OC(OC5C(C)OC(OC6CCC7(C)C(=CCC8(O)C7CC(OC(=O)c7ccccc7)C7(C)C(C(C)=O)CCC87O)C6)CC5OC)CC4OC)CC3OC)CC2OC)OC(C)C1O- InChIKey
FURJPEDAWWWECD-ZJNKDOSBSA-N- 분자식
- C63H96O21
- 평균 분자량
- 1,189.4 g/mol
- 단동위원소 질량
- 1,188.64441007
개요
structure given in first source; oxypregnane-oligoglycoside from the root of Calotropis gigantea
이름 및 식별자
- 우선 이름
- Calotroposide A
- IUPAC
- [17-acetyl-8,14-dihydroxy-3-[5-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
- 영어명
- [17-acetyl-8,14-dihydroxy-3-[5-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyl- oxan-2-yl)oxy-4-methoxy-6-methyl-oxan-2-yl]oxy-4-methoxy-6-methyl-oxan -2-yl]oxy-4-methoxy-6-methyl-oxan-2-yl]oxy-4-methoxy-6-methyl-oxan-2-y l]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[ a]phenanthren-12-yl] benzoate
- 분자식
- C63H96O21
- 분자량
- 1189.44
이름 및 동의어
Calotroposide A146713-99-712-O-Benzoyllineolon 3-O-cymaropyranosyl-1-4-oleandropyranosyl-1-4-oleandropyranosyl-1-4-cymaropyranosyl-1-4-cymaropyranosideRefChem:123043[17-acetyl-8,14-dihydroxy-3-[5-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoateSCHEMBL29813380Pregn-5-en-20-one, 12-(benzoyloxy)-3-[(O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-arabino-hexopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-arabino-hexopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyr...[17-acetyl-8,14-dihydroxy-3-[5-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyl- oxan-2-yl)oxy-4-methoxy-6-methyl-oxan-2-yl]oxy-4-methoxy-6-methyl-oxan -2-yl]oxy-4-methoxy-6-methyl-oxan-2-yl]oxy-4-methoxy-6-methyl-oxan-2-y l]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[ a]phenanthren-12-yl] benzoate
물성
구조 계산 물성
- XLogP
- 4.7
- 극성 표면적
- 243 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 21
- 회전 가능 결합 수
- 19
- 무거운 원자 수
- 84
- 형식 전하
- 0
- 복잡도
- 2,250
물리화학적 성질
- 밀도
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 13.13 · 13.13±0.70(Predicted)
화학 및 산업
공급사1 곳
HONEST JOY HOLDINGS LIMITED[email protected]
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