Didemnin C
기본 정보
- CAS
77327-06-1- 표준 SMILES
CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O- InChIKey
ZRSXZCRRAOVIJD-UHFFFAOYSA-N- 분자식
- C52H82N6O14
- 평균 분자량
- 1,015.2 g/mol
- 단동위원소 질량
- 1,014.58890131
개요
Didemnin C is an organic molecular entity.
이름 및 식별자
- 우선 이름
- Didemnin C
- IUPAC
- (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-2-[[(2S)-2-hydroxypropanoyl]-methylamino]-4-methylpentanamide
- 영어명
- N-(L-Lac-N-Methyl-D-Leu-)cyclo[L-Thr*-[(3S,4R)-3-hydroxy-4-[(S)-1-methylpropyl]-γAbu-]-[(2S,4S)-4-hydroxy*-2,5-dimethyl-2-deamino-3-oxo-D-Nle-]-L-Leu-L-Pro-N,O-dimethyl-L-Tyr-]
- 분자식
- C52H82N6O14
- 분자량
- 1015.26
이름 및 동의어
Didemnin C77327-06-1Didemnin A, N-(2-hydroxy-1-oxopropyl)-, (S)-68SK86968R(2R)-N-[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-2-[[(2S)-2-hydroxypropanoyl]-methylamino]-4-methylpentanamide(2R)-N-((3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-((2S)-butan-2-yl)-12-hydroxy-20-((4-methoxyphenyl)methyl)-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo(21.3.0)hexacosan-16-yl)-2-(((2S)-2-hydroxypropanoyl)-methylamino)-4-methylpentanamideRefChem:133285(2R)-N-((3S,6S,8S,12S,13R,16S,17R,20S)-13-((2S)-butan-2-yl)-20-((4-methoxyphenyl)methyl)-6,12,17,21-tetramethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo(21.3.0)hexacosan-16-yl)-2-(2-hydroxypropanoyl(methyl)amino)-4-methylpentanamide
물성
구조 계산 물성
- XLogP
- 5.5
- 극성 표면적
- 268 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 72
- 형식 전하
- 0
- 복잡도
- 1,890
물리화학적 성질
- 끓는 점
- 1195.4 · 1195.4±65.0 °C(Predicted)
- 밀도
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 11.28 · 11.28±0.70(Predicted)
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Substances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection.
Substances that inhibit or prevent the proliferation of NEOPLASMS.
Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly.
Agents that suppress immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-CELLS or by inhibiting the activation of HELPER CELLS. While immunosuppression has been brought about in the past primarily to prevent rejection of transplanted organs, new applications involving mediation of the effects of INTERLEUKINS and other CYTOKINES are emerging.
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