기본 정보
- CAS
110455-90-8- 표준 SMILES
Cc1ccc2cc3c(c4c2c1CC4)C1OC1c1ccccc1-3- InChIKey
LFYCWMXAEDCADG-UHFFFAOYSA-N- 분자식
- C21H16O
- 평균 분자량
- 284.3 g/mol
- 단동위원소 질량
- 284.12011513
개요
11,12-epoxy-3-methylcholanthrene is an organic heterohexacyclic compound that is 3-methylcholanthrene which has undergone epoxidation by the formal 1,2-addition of an oxygen atom to the double bond at the 11-12 position. It has a role as a mutagen. It is an epoxide and an organic heterohexacyclic compound. It is functionally related to a 3-methylcholanthrene.
이름 및 식별자
- 우선 이름
- 1a,10,11,11c-Tetrahydro-9-methylbenz(7,8)aceanthryleno(9,10-b)oxirene
- IUPAC
- 17-methyl-4-oxahexacyclo[12.6.1.02,12.03,5.06,11.018,21]henicosa-1(21),2(12),6,8,10,13,15,17-octaene
이름 및 동의어
Methylcholanthrene-11,12-epoxide3416-21-511,12-Dihydro-11,12-epoxy-3-methylcholanthrene11,12-Epoxy-11,12-dihydro-3-methylcholanthrene1a,10,11,11c-tetrahydro-9-methylbenz[7,8]aceanthryleno[9,10-b]oxirene1a,10,11,11c-Tetrahydro-9-methylbenz(7,8)aceanthryleno(9,10-b)oxireneRefChem:90830511,12-Epoxy-3-methylcholanthreneCCRIS 11273-Methylcholanthrene-11,12-epoxide3-Methylcholanthrene 11,12-epoxide9-methyl-1a,10,11,11c-tetrahydrocyclopenta[7,8]tetrapheno[5,6-b]oxirene
이름 더 보기
17-methyl-4-oxahexacyclo[12.6.1.02,12.03,5.06,11.018,21]henicosa-1(21),2(12),6,8,10,13,15,17-octaene3-Methylcholanthrene 11,12-oxideCholanthrene, 11,12-dihydro-11,12-epoxy-3-methyl-Cholanthrene, 11,12-epoxy-11,12-dihydro-3-methyl-SCHEMBL3345970DTXSID50276016CHEBI:142244Benz(7,8)aceanthryleno(9,10-b)oxirene, 1a,10,11,11c-tetrahydro-9-methyl-
데이터베이스 식별자
- CAS
110455-90-8、3416-21-5- PubChem CID
- 105086
- DTXSID
DTXSID50276016
물성
구조 계산 물성
- XLogP
- 4.5
- 극성 표면적
- 12.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 473
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