기본 정보
- 표준 SMILES
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)O)CCC45C)C3(C)CO)OC(CO)C(O)C2O)C(O)C(O)C1O- InChIKey
KMSBNWQKGSLQFA-UHFFFAOYSA-N- 분자식
- C42H68O13
- 평균 분자량
- 781 g/mol
- 단동위원소 질량
- 780.46599224
개요
10-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has been reported in Hedera helix and Hedera canariensis with data available.
이름 및 식별자
- 우선 이름
- 10-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- IUPAC
- 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 216 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 55
- 형식 전하
- 0
- 복잡도
- 1,490
관련 반응
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