기본 정보
- CAS
32630-75-4- 표준 SMILES
C[C@]1(C(=O)O)CCC[C@]2(C)c3cc(O)c(C(CO)CO)cc3CC[C@@H]12- InChIKey
DARXGOKMAVGSTE-RLLQIKCJSA-N- 분자식
- C20H28O5
- 평균 분자량
- 348.4 g/mol
- 단동위원소 질량
- 348.19367399
개요
pododacric acid has been reported in Prumnopitys taxifolia, Podocarpus neriifolius, and other organisms with data available.
이름 및 식별자
- 우선 이름
- Pododacric acid
- IUPAC
- (1S,4aS,10aR)-7-(1,3-dihydroxypropan-2-yl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
- 영어명
- (1S)-1,2,3,4,4a,9,10,10aα-Octahydro-6-hydroxy-7-[2-hydroxy-1-(hydroxymethyl)ethyl]-1,4aβ-dimethyl-1β-phenanthrenecarboxylic acid
- 분자식
- C20H28O5
- 분자량
- 348.43
이름 및 동의어
Pododacric acidPododacric acid [MI]UNII-BP3MU3VH64BP3MU3VH6432630-75-41-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-6-hydroxy-7-(2-hydroxy-1-(hydroxymethyl)ethyl)-1,4a-dimethyl-, (1S,4aS,10aR)-PododacrateRefChem:175000(1S,4aS,10aR)-7-(1,3-dihydroxypropan-2-yl)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acidSCHEMBL6259124(1S)-1,2,3,4,4a,9,10,10aalpha-Octahydro-6-hydroxy-7-[2-hydroxy-1-(hydroxymethyl)ethyl]-1,4abeta-dimethyl-1beta-phenanthrenecarboxylic acidQ27274782
이름 더 보기
(1S)-1,2,3,4,4a,9,10,10aα-Octahydro-6-hydroxy-7-[2-hydroxy-1-(hydroxymethyl)ethyl]-1,4aβ-dimethyl-1β-phenanthrenecarboxylic acid1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-6-hydroxy-7-[2-hydroxy-1-(hydroxymethyl)ethyl]-1,4a-dimethyl-, (1S,4aS,10aR)-
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 98 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 504
물리화학적 성질
- 녹는점
- 213 · 213-214°
- 끓는 점
- 588.027 · 588.027±50.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.257 · 1.257±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 8.44 · 8.44 (in methyl cellosolve system)
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