기본 정보
- CAS
188112-85-8- 표준 SMILES
CCCCCCCC1C[C@@H]2CCc3c(C(=O)OCCCCCCC[C@@H]4C[C@@H]5CC[C@H]6C[C@@H](C)N(O)C(=N4)N56)c(C)nc([n+]32)N1- InChIKey
HKOJXFBELGWAOF-CCVDORCPSA-O- 분자식
- C35H57N6O3+
- 평균 분자량
- 609.9 g/mol
- 단동위원소 질량
- 609.4492147
개요
Batzelladine H has been reported in Monanchora arbuscula and Clathria calla with data available.
이름 및 식별자
- 우선 이름
- Batzelladine H
- IUPAC
- 7-[(1S,4S,6R,10R)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]heptyl (1S)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-5-carboxylate
이름 및 동의어
Batzelladine H188112-85-8(2aS)-8-(((7-((2aS,4R,7R,8aS)-6-Hydroxy-7-methyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylen-4-yl)heptyl)oxy)carbonyl)-4-heptyl-7-methyl-1,2,2a,3,4,5-hexahydro-5,6-diaza-8b-azoniaacenaphthylene(2aS)-8-[({7-[(2aS,4R,7R,8aS)-6-Hydroxy-7-methyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylen-4-yl]heptyl}oxy)carbonyl]-4-heptyl-7-methyl-1,2,2a,3,4,5-hexahydro-5,6-diaza-8b-azoniaacenaphthylene7-((1S,4S,6R,10R)-9-hydroxy-10-methyl-7,9,12-triazatricyclo(6.3.1.04,12)dodec-7-en-6-yl)heptyl (1S)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo(6.3.1.04,12)dodeca-4(12),5,7-triene-5-carboxylate7-[(1S,4S,6R,10R)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]heptyl (1S)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-5-carboxylateRefChem:116670881878-07-5SCHEMBL29421913DTXSID70940303(8aS)-7-Heptyl-3-[({7-[(2aS,4R,7R,8aS)-6-hydroxy-7-methyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylen-4-yl]heptyl}oxy)carbonyl]-4-methyl-2,7,8,8a-tetrahydro-1H-5,6,8b-triazaacenaphthylene7-Heptyl-3-({[7-(6-hydroxy-7-methyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylen-4-yl)heptyl]oxy}carbonyl)-4-methyl-2,7,8,8a-tetrahydro-1H-5,6,8b-triazaacenaphthylene
물성
구조 계산 물성
- XLogP
- 7.7
- 극성 표면적
- 94.2 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 44
- 형식 전하
- 1
- 복잡도
- 980
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