Stachybotramide
기본 정보
- CAS
149598-71-0- 표준 SMILES
C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCO)C3=O- InChIKey
ZHECNBLIOXZXBL-TUJJLKMMSA-N- 분자식
- C25H35NO5
- 평균 분자량
- 429.5 g/mol
- 단동위원소 질량
- 429.25152322
개요
Stachybotramide has been reported in Stachybotrys cylindrospora and Stachybotrys chartarum with data available.
이름 및 식별자
- 우선 이름
- Stachybotramide
- IUPAC
- (3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one
- 영어명
- Spiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalen]-6(3H)-one,3',4',4'a,5',6',7,7',8,8',8'a-decahydro-4,6'-dihydroxy-7-(2-hydroxyethyl)-2',5',5',8'a-tetramethyl-,(1'R,2'R,4'aS,6'R,8'aS)-
- 분자식
- C25H35NO5
- 분자량
- 429.55
이름 및 동의어
Stachybotramide(3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one(3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro(2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro(2,3-e)isoindole)-6'-oneRefChem:932167149598-71-0CHEMBL3104973SCHEMBL30753545DTXSID001366865ZFA59871AKOS040762371CS-0143504H63145
이름 더 보기
Spiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalen]-6(3H)-one,3',4',4'a,5',6',7,7',8,8',8'a-decahydro-4,6'-dihydroxy-7-(2-hydroxyethyl)-2',5',5',8'a-tetramethyl-,(1'R,2'R,4'aS,6'R,8'aS)-
(2R,2'R,4a'S,6'R,8a'S)-4,6'-dihydroxy-7-(2-hydroxyethyl)-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7,7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-6(3H)-one(4aS,8R,8aS)-3,4'-Dihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro [2,3-E]isoindole]-6'-one
물성
구조 계산 물성
- XLogP
- 3.2
- 극성 표면적
- 90.2 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 741
물리화학적 성질
- 끓는 점
- 645.3 · 645.3±55.0 °C(Predicted)
- 밀도
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 9.62 · 9.62±0.70(Predicted)
관련 반응
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