Cas no 146259-43-0 (Dethymicin)
Dethymicin structure
Product Name:Dethymicin
CAS No:146259-43-0
MF:C71H126N2O21
MW:1343.76096487045
CID:214594
PubChem ID:54729884
Update Time:2024-03-01
Dethymicin Chemical and Physical Properties
Names and Identifiers
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- Dethymicin (9CI)
- Vancoresmycin
- Dethymicin
- 146259-43-0
- CHEMBL455755
-
- Inchi: 1S/C71H126N2O21/c1-35(2)28-53-68(90)59(70(92)73(53)16)66(88)40(8)23-27-51(77)32-49(75)25-21-38(6)63(85)44(12)54(79)18-17-19-55(80)45(13)65(87)42(10)29-41(9)62(84)43(11)30-56(81)57(82)33-52(78)34-58(94-71-69(91)60(72)67(89)47(15)93-71)37(5)20-24-48(74)31-50(76)26-22-39(7)64(86)46(14)61(83)36(3)4/h23,28-30,35-39,41,44-52,54-58,60-61,63-65,67,69,71,74-83,85-89,91H,17-22,24-27,31-34,72H2,1-16H3/b40-23+,42-29+,43-30+,53-28-,66-59+
- InChI Key: WCDOBTPUEHJQDH-YXJRQQOVSA-N
- SMILES: O(C1C(C(C(C(C)O1)O)N)O)C(CC(CC(C(/C=C(\C)/C(C(C)/C=C(\C)/C(C(C)C(CCCC(C(C)C(C(C)CCC(CC(C/C=C(\C)/C(=C1\C(N(C)/C(=C\C(C)C)/C\1=O)=O)/O)O)O)O)O)O)O)=O)O)O)O)C(C)CCC(CC(CCC(C)C(C(C)C(C(C)C)O)O)O)O
Computed Properties
- Exact Mass: 1342.88530903g/mol
- Monoisotopic Mass: 1342.88530903g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 17
- Hydrogen Bond Acceptor Count: 22
- Heavy Atom Count: 94
- Rotatable Bond Count: 43
- Complexity: 2450
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 26
- Defined Bond Stereocenter Count: 5
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 423
- XLogP3: 5.7
Dethymicin Related Literature
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Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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Thi Thu Tram Nguyen,Thanh Binh Nguyen Org. Biomol. Chem., 2021,19, 6015-6020
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
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