기본 정보
- CAS
111427-99-7- 표준 SMILES
COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O- InChIKey
CPHRCQUGNAGVIB-FWJAZRMLSA-N- 분자식
- C22H25N3O5
- 평균 분자량
- 411.5 g/mol
- 단동위원소 질량
- 411.17942091
개요
12,13-dihydroxyfumitremorgin C is an indole alkaloid that is fumitremorgin C substituted at positions 12 and 13 by hydroxy groups. It is a diol, an aromatic ether, an organic heteropentacyclic compound and an indole alkaloid. It is functionally related to a fumitremorgin C.
이름 및 식별자
- 우선 이름
- 12,13-Dihydroxyfumitremorgin C
- IUPAC
- (1R,2S,12S,15S)-1,2-dihydroxy-7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
이름 및 동의어
12,13-dihydroxyfumitremorgin C111427-99-712alpha,13alpha-dihydroxyfumitremorgin CCHEBI:72764(1R,2S,12S,15S)-1,2-dihydroxy-7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione(5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione(1R,2S,12S,15S)-1,2-dihydroxy-7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo(11.7.0.03,11.04,9.015,19)icosa-3(11),4(9),5,7-tetraene-14,20-dione(5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo(1'',2'':4',5')pyrazino(1',2':1,6)pyrido(3,4-b)indole-5,14-dioneRefChem:7809812a,13a-Dihydroxyfumitremorgin CCHEMBL388413912R,13S-Dihydroxyfumitremorgin C
이름 더 보기
(5aR,6S,12S,14aS)-5a,6-Dihydroxy-9-methoxy-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,14a-hexahydropyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14(11H,12H)-dioneorb2564241DTXSID001305297BDBM50631706HY-N12619TN7585BS-1142CS-1005651
물성
구조 계산 물성
- XLogP
- 1.1
- 극성 표면적
- 106 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 783
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