3-[(3R,4R,7S,10E,13S,16S,19S,25S,28S,33aS)-28-(2-Amino-2-oxoethyl)-10-ethylidene-4-hydroxy-13-[(1S)-1-hydroxyethyl]-25-[(1S)-1-methoxyethyl]-27-methyl-1,5,8,11,14,17,20,23,26,29-decaoxo-3-[(2S)-12-oxohexadecan-2-yl]-7,16-di(propan-2-yl)dotriacontahydro-1H-pyrrolo[2,1-c][1,4,7,10,13,16,19,22,25,28]decaazacyclohentriacontin-19-yl]propanamide
기본 정보
- 표준 SMILES
C/C=C1/NC(=O)[C@H](C(C)C)NC(=O)[C@H](O)[C@@H]([C@@H](C)CCCCCCCCCC(=O)CCCC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@H](C)OC)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)O)NC1=O- InChIKey
HPIOIUSFXDCSLD-KEVLTHRLSA-N- 분자식
- C59H100N12O16
- 평균 분자량
- 1,233.5 g/mol
- 단동위원소 질량
- 1,232.73802515
개요
Puwainaphycin B has been reported in Anabaena with data available.
이름 및 식별자
- 우선 이름
- 3-[(3R,4R,7S,10E,13S,16S,19S,25S,28S,33aS)-28-(2-Amino-2-oxoethyl)-10-ethylidene-4-hydroxy-13-[(1S)-1-hydroxyethyl]-25-[(1S)-1-methoxyethyl]-27-methyl-1,5,8,11,14,17,20,23,26,29-decaoxo-3-[(2S)-12-oxohexadecan-2-yl]-7,16-di(propan-2-yl)dotriacontahydro-1H-pyrrolo[2,1-c][1,4,7,10,13,16,19,22,25,28]decaazacyclohentriacontin-19-yl]propanamide
- IUPAC
- 3-[(3S,6S,12S,15S,18S,21E,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-21-ethylidene-27-hydroxy-18-[(1S)-1-hydroxyethyl]-6-[(1S)-1-methoxyethyl]-4-methyl-2,5,8,11,14,17,20,23,26,30-decaoxo-28-[(2S)-12-oxohexadecan-2-yl]-15,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]propanamide
이름 및 동의어
MLS004552142DTXSID301335251SMR0033348053-[(3R,4R,7S,10E,13S,16S,19S,25S,28S,33aS)-28-(2-Amino-2-oxoethyl)-10-ethylidene-4-hydroxy-13-[(1S)-1-hydroxyethyl]-25-[(1S)-1-methoxyethyl]-27-methyl-1,5,8,11,14,17,20,23,26,29-decaoxo-3-[(2S)-12-oxohexadecan-2-yl]-7,16-di(propan-2-yl)dotriacontahydro-1H-pyrrolo[2,1-c][1,4,7,10,13,16,19,22,25,28]decaazacyclohentriacontin-19-yl]propanamide
데이터베이스 식별자
- PubChem CID
- 72193952
- DTXSID
DTXSID301335251
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 426 Ų
- 수소 결합 공여자 수
- 12
- 수소 결합 수용자 수
- 16
- 회전 가능 결합 수
- 24
- 무거운 원자 수
- 87
- 형식 전하
- 0
- 복잡도
- 2,420
관련 반응
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