[6-[[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
기본 정보
- CAS
99633-18-8- 표준 SMILES
CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OS(=O)(=O)O)C(C)(C)C5CCC43C)C2C1- InChIKey
ZUXZMGHPLSOYHC-UHFFFAOYSA-N- 분자식
- C54H88O26S
- 평균 분자량
- 1,185.3 g/mol
- 단동위원소 질량
- 1,184.52845408
이름 및 식별자
- 우선 이름
- [6-[[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
- IUPAC
- [6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
데이터베이스 식별자
- CAS
99633-18-8- PubChem CID
- 4483644
물성
구조 계산 물성
- XLogP
- -0.6
- 극성 표면적
- 426 Ų
- 수소 결합 공여자 수
- 14
- 수소 결합 수용자 수
- 26
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 81
- 형식 전하
- 0
- 복잡도
- 2,370
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