基本情報
- CAS
182234-02-2- 標準SMILES
CO[C@]12CC(=O)OC13C(=O)c1c(cc4cc(O)c5c(c4c1O)CN(C)C5=O)C(=O)[C@]3(O[C@H]1CC[C@H](O)[C@H](C)O1)CO2- InChIKey
XFQJOLWXLJXJSV-JESNWKQSSA-N- 分子式
- C28H27NO12
- 平均分子量
- 569.5 g/mol
- 単同位体質量
- 569.1533253
名称と識別子
- 優先名称
- 9,13-Dihydroxy-5a-((5-hydroxy-6-methyloxan-2-yl)oxy)-3a-methoxy-11-methyl-3,3a,11,12-tetrahydro-2H,5H-furo(2'',3'':4',5')furo(3',4':6,7)naphtho(2,3-e)isoindole-2,6,10,14(5aH)-tetrone
- IUPAC
- (15S,18S)-2,9-dihydroxy-15-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-18-methoxy-6-methyl-17,21-dioxa-6-azahexacyclo[11.10.0.03,11.04,8.015,22.018,22]tricosa-1(13),2,4(8),9,11-pentaene-7,14,20,23-tetrone
- 英語名
- Lactonamycin
- 分子式
- C28H27NO12
- 分子量
- 569.51
名称と別名
DTXSID309395519,13-Dihydroxy-5a-((5-hydroxy-6-methyloxan-2-yl)oxy)-3a-methoxy-11-methyl-3,3a,11,12-tetrahydro-2H,5H-furo(2'',3'':4',5')furo(3',4':6,7)naphtho(2,3-e)isoindole-2,6,10,14(5aH)-tetrone9,13-Dihydroxy-5a-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3a-methoxy-11-methyl-3,3a,11,12-tetrahydro-2H,5H-furo[2'',3'':4',5']furo[3',4':6,7]naphtho[2,3-e]isoindole-2,6,10,14(5aH)-tetroneRefChem:1074856DTXCID301368046(15S,18S)-2,9-Dihydroxy-15-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-18-methoxy-6-methyl-17,21-dioxa-6-azahexacyclo[11.10.0.03,11.04,8.015,22.018,22]tricosa-1(13),2,4(8),9,11-pentaene-7,14,20,23-tetrone2H,5H-Furo(2'',3'':3',5')furo(3',4':6,7)naphth(2,3-e)isoindole-2,6,10,14(5aH)-tetrone, 3,3a,11,12-tetrahydro-9,13-dihydroxy-3a-methoxy-11-methyl-5a-((tetrahydro-5-hydroxy-6-2H-pyran-2-yl)oxy)-(3aS,5aS)-9,13-Dihydroxy-5a-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-3a-methoxy-11-methyl-3,3a,11,12-tetrahydro-2H,5H-furo[2'',3'':4',5']furo[3',4':6,7]naphtho[2,3-e]isoindole-2,6,10,14(5aH)-tetroneLactonamycin
物性
構造計算による物性
- XLogP
- 0.9
- 極性表面積
- 178 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 12
- 回転可能結合数
- 3
- 重原子数
- 41
- 形式電荷
- 0
- 複雑度
- 1,190
物理化学的性質
- 融点
- 100 · 100-105 °C (decomp)
- 沸点
- 943.013 · 943.013±65.00 °C(Press: 760.00 Torr)(predicted)
- 比重(密度)
- 1.68 · 1.680±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 酸解離定数(Pka)
- 5.143 · 5.143±0.60(predicted)
化学と産業
サプライヤー4 社
Shaanxi Cuikang Pharmaceutical Technology Co., Ltd+86-13119157289 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
補足説明
定義ChEBI: An organic heterohexacyclic compound isolated from the culture broth of Streptomyces rishiriensis. It is an antibiotic with antibacterial activity.
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