17-[2,5-dihydroxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-6-en-2-yl]-3-[5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
기본 정보
- 표준 SMILES
C=C(C)C(O)CCC(O)(COC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1CCC1C3(C=O)CCC(OC4OCC(O)C(OC5OCC(O)C(O)C5O)C4OC4OC(C)C(O)C(O)C4O)C(C)(C)C3CCC12C- InChIKey
PPUWTMMPCPRUMR-UHFFFAOYSA-N- 분자식
- C52H86O22
- 평균 분자량
- 1,063.2 g/mol
- 단동위원소 질량
- 1,062.56107439
이름 및 식별자
- 우선 이름
- 17-[2,5-dihydroxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-6-en-2-yl]-3-[5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
- IUPAC
- 17-[2,5-dihydroxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-6-en-2-yl]-3-[5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
물성
구조 계산 물성
- XLogP
- -0.6
- 극성 표면적
- 354 Ų
- 수소 결합 공여자 수
- 13
- 수소 결합 수용자 수
- 22
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 74
- 형식 전하
- 0
- 복잡도
- 1,930
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