JK7XY84Jee
기본 정보
- CAS
352697-38-2- 표준 SMILES
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OCC(C)C)c4ccco4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C- InChIKey
VLNULAHOGSXBDZ-OAGWZNDDSA-N- 분자식
- C45H55NO16
- 평균 분자량
- 865.9 g/mol
- 단동위원소 질량
- 865.35208467
이름 및 식별자
- 우선 이름
- JK7XY84Jee
- IUPAC
- [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-(2-methylpropoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
이름 및 동의어
TL-310JK7XY84JEETL310UNII-JK7XY84JEE352697-38-2SCHEMBL10000717(2AR,4S,4AS,6R,9S,11S,12S,12AR,12BS)-12B-(ACETYLOXY)-12-(BENZOYLOXY)-6-((CYCLOPROPYLCARBONYL)OXY)-2A,3,4,4A,5,6,9,10,11,12,12A,12B-DODECAHYDRO-4,11-DIHYDROXY-4A,8,13,13-TETRAMETHYL-5-OXO-7,11-METHANO-1H-CYCLODECA(3,4)BENZ(1,2-B)OXET-9-YL (.ALPHA.R,.BETA.R)-.ALPHA.-HYDROXY-.BETA.-(((2-METHYLPROPOXY)CARBONYL)AMINO)-2-FURANPROPANOATE2-FURANPROPANOIC ACID, .ALPHA.-HYDROXY-.BETA.-(((2-METHYLPROPOXY)CARBONYL)AMINO)-, (2AR,4S,4AS,6R,9S,11S,12S,12AR,12BS)-12B-(ACETYLOXY)-12-(BENZOYLOXY)-6-((CYCLOPROPYLCARBONYL)OXY)-2A,3,4,4A,5,6,9,10,11,12,12A,12B-DODECAHYDRO-4,11-DIHYDROXY-4A,8,13,13-TETRAMETHYL-5-OXO-7,11-METHANO-1H-CYCLODECA(3,4)BENZ(1,2-B)OXET-9-YL ESTER, (.ALPHA.R,.BETA.R)-
데이터베이스 식별자
- CAS
352697-38-2- PubChem CID
- 11556952
- UNII
- JK7XY84JEE
물성
구조 계산 물성
- XLogP
- 3.3
- 극성 표면적
- 244 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 16
- 회전 가능 결합 수
- 17
- 무거운 원자 수
- 62
- 형식 전하
- 0
- 복잡도
- 1,820
관련 반응
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