N-Demethylspinosyn D
기본 정보
- CAS
149439-70-3- 표준 SMILES
CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](NC)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C(C)[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1- InChIKey
XZDDTAKXLUVBPD-RVTZKUCMSA-N- 분자식
- C41H65NO10
- 평균 분자량
- 732 g/mol
- 단동위원소 질량
- 731.46084727
이름 및 식별자
- 우선 이름
- N-Demethylspinosyn D
- IUPAC
- (1S,2S,5R,7S,9S,10S,14R,15S,19S)-19-ethyl-4,14-dimethyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
이름 및 동의어
N-Demethylspinosyn DSpinosyn A-isoV9LX869GRGDTXSID10904803NS00002391(2S,3aR,5aS,5bS,9S,13S,14R,16aS,16bS)-2-[(6-Deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranosyl)oxy]-9-ethyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-4,14-dimethyl-13-[[(2R,5S,6R)-tetrahydro-6-methyl-5-(methylamino)-2H-pyran-2-yl]oxy]-1H-as-indaceno[3,2-d]oxacyclododecin-7,15-dione(2S,3aR,5aS,5bS,9S,13S,14R,16aS,16bS)-9-Ethyl-4,14-dimethyl-13-{[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy}-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside1H-as-Indaceno[3,2-d]oxacyclododecin-7,15-dione, 2-[(6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranosyl)oxy]-9-ethyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b-tetradecahydro-4,14-dimethyl-13-[[(2R,5S,6R)-tetrahydro-6-methyl-5-(methylamino)-2H-pyran-2-yl]oxy]-, (2S,3aR,5aS,5bS,9S,13S,14R,16aS,16bS)-
데이터베이스 식별자
- CAS
149439-70-3- PubChem CID
- 101145238
- DTXSID
DTXSID10904803
물성
구조 계산 물성
- XLogP
- 4.4
- 극성 표면적
- 120 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 52
- 형식 전하
- 0
- 복잡도
- 1,300
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