기본 정보
- CAS
165467-50-5- 표준 SMILES
CC[C@H](C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O- InChIKey
JQUGYVKOYKGIRB-PGVJVUNISA-N- 분자식
- C46H59N3O9
- 평균 분자량
- 798 g/mol
- 단동위원소 질량
- 797.42513047
개요
Beauvericin A has been reported in Cordyceps polyarthra and Cordyceps tenuipes with data available.
이름 및 식별자
- 우선 이름
- Beauvericin A
- IUPAC
- (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-[(2S)-butan-2-yl]-4,10,16-trimethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
- 영어명
- 1,7,13-Trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone, 4,10,16-trimethyl-6,12-bis(1-methylethyl)-18-[(1S)-1-methylpropyl]-3,9,15-tris(phenylmethyl)-, (3S,6R,9S,12R,15S,18R)-
- 분자식
- C46H59N3O9
- 분자량
- 797.98
이름 및 동의어
Beauvericin A(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-[(2S)-butan-2-yl]-4,10,16-trimethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-((2S)-butan-2-yl)-4,10,16-trimethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexoneRefChem:1168263,9,15-tribenzyl-6-butan-2-yl-4,10,16-trimethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone165467-50-5(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-6,12-bis(1-methylethyl)-18-[(1S)-1-methylpropyl]-3,9,15-tris(phenylmethyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexoneCHEMBL506228orb1694336SCHEMBL30278897MSK9156C46H59N3O9
이름 더 보기
1,7,13-Trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone, 4,10,16-trimethyl-6,12-bis(1-methylethyl)-18-[(1S)-1-methylpropyl]-3,9,15-tris(phenylmethyl)-, (3S,6R,9S,12R,15S,18R)-
HY-N8373AKOS040754812CS-0143711T35757(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-diisopropyl-4,10,16-trimethyl-18-[(1S)-1-methylpropyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
물성
구조 계산 물성
- XLogP
- 8.8
- 극성 표면적
- 140 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 58
- 형식 전하
- 0
- 복잡도
- 1,380
물리화학적 성질
- 끓는 점
- 980.7 · 980.7±65.0 °C(Predicted)
- 밀도
- 1.12 · 1.120±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- DMSO: soluble; Methanol: soluble
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- -1.45 · -1.45±0.70(Predicted)
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