기본 정보
- CAS
131426-58-9- 표준 SMILES
CN[C@@H]1[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@H]2c3cc(C)c(C(=O)N[C@@H](CO)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@@H]1C- InChIKey
IABQXKYWFNKIFA-HBFDRNORSA-N- 분자식
- C40H44N2O19
- 평균 분자량
- 856.8 g/mol
- 단동위원소 질량
- 856.25382718
개요
structure given in first source; isolated from Actinomadura hibisca
이름 및 식별자
- 우선 이름
- Pradimicin FA 1
- IUPAC
- (2S)-3-hydroxy-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5R,6R)-4-hydroxy-6-methyl-5-(methylamino)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
이름 및 동의어
Pradimicin FA 1131426-58-9RefChem:175694D-Serine, N-((5-((4,6-dideoxy-4-(methylamino)-3-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl)oxy)-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-, (5S-trans)-pradimicin FA-1(2S)-3-hydroxy-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5R,6R)-4-hydroxy-6-methyl-5-(methylamino)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acidSCHEMBL29711272D-Serine, N-((5-((4,6-dideoxy-4-(methylamino)-3-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl)oxy)-5,6,8,13-tetrahydro-1,6,9,14-tet
데이터베이스 식별자
- CAS
131426-58-9- PubChem CID
- 72469
물성
구조 계산 물성
- XLogP
- -2.9
- 극성 표면적
- 341 Ų
- 수소 결합 공여자 수
- 12
- 수소 결합 수용자 수
- 20
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 61
- 형식 전하
- 0
- 복잡도
- 1,620
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