Benzenepropanoic acid, I(2)-(benzoylamino)-I+/--hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-6-(1-oxopropoxy)-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (I+/-R,I(2)S)-
기본 정보
- CAS
300833-68-5- 표준 SMILES
CCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O- InChIKey
NCTHUZDWFREONY-WUBXVAPUSA-N- 분자식
- C48H53NO14
- 평균 분자량
- 867.9 g/mol
- 단동위원소 질량
- 867.34660536
이름 및 식별자
- 우선 이름
- Benzenepropanoic acid, I(2)-(benzoylamino)-I+/--hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-6-(1-oxopropoxy)-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (I+/-R,I(2)S)-
- IUPAC
- [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
이름 및 동의어
CHEMBL508757DTXSID401378076300833-68-5Benzenepropanoic acid, I(2)-(benzoylamino)-I+/--hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-6-(1-oxopropoxy)-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (I+/-R,I(2)S)-
데이터베이스 식별자
- CAS
300833-68-5- PubChem CID
- 10865814
- DTXSID
DTXSID401378076- ChEMBL
CHEMBL508757- Nikkaji
- J1.793.926B
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 221 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 63
- 형식 전하
- 0
- 복잡도
- 1,810
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