기본 정보
- CAS
115330-90-0- 표준 SMILES
CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O- InChIKey
ISTWCKNDZOSMPU-UHFFFAOYSA-N- 분자식
- C48H78O17
- 평균 분자량
- 927.1 g/mol
- 단동위원소 질량
- 926.52390102
개요
Kaikasaponin III has been reported in Pueraria montana var. lobata, Canavalia africana, and Pueraria montana var. thomsonii with data available.
이름 및 식별자
- 우선 이름
- kaikasaponin III
- IUPAC
- 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]oxane-2-carboxylic acid
이름 및 동의어
Kaikasaponin III115330-90-05-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]oxane-2-carboxylic acidDTXSID309216735-(4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-3,4-dihydroxy-6-((9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)oxane-2-carboxylic acidRefChem:150842DTXCID001778987orb1703295SCHEMBL14708535AKOS040745930T24242
데이터베이스 식별자
- CAS
115330-90-0- PubChem CID
- 188384
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 275 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 17
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 65
- 형식 전하
- 0
- 복잡도
- 1,790
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