기본 정보
- CAS
92533-54-5- 표준 SMILES
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]1(COC3=O)[C@@H](OC(C)=O)CCC(C)(C)[C@H]1C=O- InChIKey
ORDKVFHKMGUXSQ-TURJNOCPSA-N- 분자식
- C22H28O7
- 평균 분자량
- 404.5 g/mol
개요
Trichorabdal H has been reported in Isodon trichocarpus with data available.
이름 및 식별자
- 우선 이름
- Trichorabdal H
- IUPAC
- [(1S,1'S,3'R,5S,6S,7R,9S)-3'-formyl-7-hydroxy-4',4'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate
- 영어명
- (1S,2R,4'aβ,6S,7'S,9a'S)-6-(Acetyloxy)-4'a,5',6',7',8',9'-hexahydro-5'α-hydroxy-3,3-dimethyl-8'-methylene-1',9'-dioxospiro[cyclohexane-1,4'(3'H)-[1H-7,9a]methanocyclohepta[c]pyran]-2-carbaldehyde
- 분자식
- C22H28O7
- 분자량
- 404.45352
이름 및 동의어
Trichorabdal H20086-59-3[(1S,1'S,3'R,5S,6S,7R,9S)-3'-formyl-7-hydroxy-4',4'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate((1S,1'S,3'R,5S,6S,7R,9S)-3'-formyl-7-hydroxy-4',4'-dimethyl-10-methylidene-2,11-dioxospiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,2'-cyclohexane)-1'-yl) acetateRefChem:933352ORDKVFHKMGUXSQ-TURJNOCPSA-(4'S-(4'alpha(2S*,6R*),4'abeta,5'alpha,7'alpha,9'aalpha))-6-(Acetyloxy)hexahydro-5'-hydroxy-3,3-dimethyl-8'-methylene-1',9'-dioxospiro(cyclohexane-1,4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-2-carboxaldehydeInChI=1/C22H28O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)28-10-22(17)15(9-23)20(3,4)6-5-16(22)29-12(2)24/h9,13-17,25H,1,5-8,10H2,2-4H3/t13-,14-,15-,16+,17-,21+,22+/m1/s1Spiro(cyclohexane-1,4'(3'H)-(1H-7,9a)methanocyclohepta(c)pyran)-2-carboxaldehyde, 6-(acetyloxy)hexahydro-5'-hydroxy-3,3-dimethyl-8'-methylene-1',9'-dioxo-, (4'S-(4'alpha(2S*,6R*),4'abeta,5'alpha,7'alpha,9'aalpha))-(1S,2R,4'aβ,6S,7'S,9a'S)-6-(Acetyloxy)-4'a,5',6',7',8',9'-hexahydro-5'α-hydroxy-3,3-dimethyl-8'-methylene-1',9'-dioxospiro[cyclohexane-1,4'(3'H)-[1H-7,9a]methanocyclohepta[c]pyran]-2-carbaldehyde
데이터베이스 식별자
- CAS
92533-54-5- Nikkaji
- J146.645C
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 107 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 814
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