기본 정보
- CAS
157698-34-5- 표준 SMILES
COC(=O)CNC(=O)/C=C\C/C=C\NC(=O)/C=C(C)/C=C/[C@H](C)[C@H](OC)[C@H](C)[C@H](/C=C/c1ccccc1)OC- InChIKey
XHTUDGVBJDVOEZ-PSXYSELWSA-N- 분자식
- C31H42N2O6
- 평균 분자량
- 538.7 g/mol
- 단동위원소 질량
- 538.30428706
개요
Crocacin A has been reported in Chondromyces crocatus with data available.
이름 및 식별자
- 우선 이름
- Crocacin A
- IUPAC
- methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetate
- 영어명
- Glycine, N-[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-1-oxo-11-phenyl-2,4,10-undecatrien-1-yl]amino]-1-oxo-2,5-hexadien-1-yl]-, methyl ester
- 분자식
- C31H42N2O6
- 분자량
- 538.67
이름 및 동의어
Crocacin Amethyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetatemethyl 2-(((2Z,5Z)-6-(((2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl)amino)hexa-2,5-dienoyl)amino)acetateRefChem:919201157698-34-5methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenyl-undeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetateCHEMBL487367orb3024832SCHEMBL3122082DTXSID001099660TN10089[(2Z,5Z)-6-((6S,7S,8S,9S)-(2E,4E,10E)-7,9-Dimethoxy-3,6,8-trimethyl-11-phenyl-undeca-2,4,10-trienoylamino)-hexa-2,5-dienoylamino]-acetic acid, methyl ester
이름 더 보기
Glycine, N-[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-1-oxo-11-phenyl-2,4,10-undecatrien-1-yl]amino]-1-oxo-2,5-hexadien-1-yl]-, methyl esterMethyl 2-[6-((2E,4E,10E)(6S,7S,9S,8R)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoylamino)(2Z,5Z)hexa-2,5-dienoylamino]acetateN-[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-Dimethoxy-3,6,8-trimethyl-1-oxo-11-phenyl-2,4,10-undecatrien-1-yl]amino]-1-oxo-2,5-hexadien-1-yl]glycine methyl ester
물성
구조 계산 물성
- XLogP
- 4.9
- 극성 표면적
- 103 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 17
- 무거운 원자 수
- 39
- 형식 전하
- 0
- 복잡도
- 899
물리화학적 성질
- 끓는 점
- 734.2 · 734.2±60.0 °C(Predicted)
- 밀도
- 1.082 · 1.082±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.45 · 12.45±0.46(Predicted)
화학 및 산업
공급사2 곳
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
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