(2S)-1-hexadecanoyl-N-[(2S)-1-[[(8S,12S,13R,16S,17S,20R,23S)-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8,13-di(propan-2-yl)-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide
기본 정보
- CAS
130406-06-3- 표준 SMILES
CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)O[C@@H](C(C)C)C(=O)C(C)C(=O)NC(CC(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2ccc(OC)cc2)C(=O)O[C@H]1C- InChIKey
NZKHCAQBEWGLSI-HBPSTUFWSA-N- 분자식
- C69H113N7O14
- 평균 분자량
- 1,264.7 g/mol
- 단동위원소 질량
- 1,263.8345513
이름 및 식별자
- 우선 이름
- (2S)-1-hexadecanoyl-N-[(2S)-1-[[(8S,12S,13R,16S,17S,20R,23S)-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8,13-di(propan-2-yl)-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide
- IUPAC
- (2S)-1-hexadecanoyl-N-[(2S)-1-[[(8S,12S,13R,16S,17S,20R,23S)-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8,13-di(propan-2-yl)-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide
- 영어명
- N-[N-Hexadecanoyl-L-Pro-N-methyl-D-Leu-]cyclo[L-Thr*-[(3S,4R)-3-hydroxy-4-isopropyl-γAbu-]-[(2S,4S)-4-hydroxy*-2,5-dimethyl-3-oxohexanoyl]-L-Leu-L-Pro-N,O-dimethyl-L-Tyr-]
- 분자식
- C69H113N7O14
- 분자량
- 1264.67402
이름 및 동의어
Pal-nordidemninDidemnin A, N-[1-(1-oxohexadecyl)-L-prolyl]-3-[(3S,4R)-3-hydroxy-5-methyl-4-aminohexanoic acid]- (9CI)N-[N-Hexadecanoyl-L-Pro-N-methyl-D-Leu-]cyclo[L-Thr*-[(3S,4R)-3-hydroxy-4-isopropyl-γAbu-]-[(2S,4S)-4-hydroxy*-2,5-dimethyl-3-oxohexanoyl]-L-Leu-L-Pro-N,O-dimethyl-L-Tyr-]
데이터베이스 식별자
- CAS
130406-06-3- PubChem CID
- 101595618
물성
구조 계산 물성
- XLogP
- 12.8
- 극성 표면적
- 268 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 27
- 무거운 원자 수
- 90
- 형식 전하
- 0
- 복잡도
- 2,320
물리화학적 성질
- 끓는 점
- 1300.5 · 1300.5±65.0 °C(Predicted)
- 밀도
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 11.28 · 11.28±0.70(Predicted)
관련 반응
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