(3,4,5-Trihydroxy-6-oxo-6h-benzo[7]annulene-1,8-diyl)bis[(2r,3r)-5,7-dihydroxy-3,4-dihydro-2h-chromene-2,3-diyl] bis(3,4,5-trihydroxybenzoate)

HCID 467320CAS 30462-35-2

기본 정보

표준 SMILES
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(=O)c(O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1
InChIKey
ZEASWHWETFMWCV-ISBUVJFSSA-N
분자식
C43H32O20
평균 분자량
868.7 g/mol
단동위원소 질량
868.14869342

이름 및 식별자

우선 이름
(3,4,5-Trihydroxy-6-oxo-6h-benzo[7]annulene-1,8-diyl)bis[(2r,3r)-5,7-dihydroxy-3,4-dihydro-2h-chromene-2,3-diyl] bis(3,4,5-trihydroxybenzoate)
IUPAC
[(2R,3R)-2-[1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

이름 및 동의어

C43H32O20orb1220993orb1301797orb3139544AKOS040758746EBC-519718T5429(2R,2'R,3R,3'R)-2,2'-(3,4,5-Trihydroxy-6-oxo-6H-benzo[7]annulene-1,8-diyl)bis(5,7-dihydroxychroman-3,2-diyl) bis(3,4,5-trihydroxybenzoate)(2R,3R)-2-{1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-8-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate(3,4,5-trihydroxy-6-oxo-6h-benzo[7]annulene-1,8-diyl)bis[(2r,3r)-5,7-dihydroxy-3,4-dihydro-2h-chromene-2,3-diyl] bis(3,4,5-trihydroxybenzoate)[(2R,3R)-2-[1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-2-yl]-3,4,5-trihydroxy-6-oxo-benzo[7]annulen-8-yl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate

데이터베이스 식별자

CAS
30462-35-2
PubChem CID
467320
DTXSID
DTXSID20332815
ChEMBL
CHEMBL434864
Nikkaji
J92.503I

물성

구조 계산 물성

XLogP
3
극성 표면적
351 Ų
수소 결합 공여자 수
13
수소 결합 수용자 수
20
회전 가능 결합 수
8
무거운 원자 수
63

실험 및 물리화학적 성질

Collision Cross Section268.4 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

관련 반응

4건

연결된 노트

불러오는 중…