Cas no 259258-91-8 (5,9,13-Trihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-2,6,10-eicosatrienoic acid; (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-form, 14,15E-Didehydro, 13-O-β-D-mannopyranoside, D-mannitol-3-yl ester)
259258-91-8 structure
Product Name:5,9,13-Trihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-2,6,10-eicosatrienoic acid; (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-form, 14,15E-Didehydro, 13-O-β-D-mannopyranoside, D-mannitol-3-yl ester
CAS No:259258-91-8
MF:C41H72O15
MW:805.001395225525
CID:6741213
Update Time:2024-03-03
5,9,13-Trihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-2,6,10-eicosatrienoic acid; (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-form, 14,15E-Didehydro, 13-O-β-D-mannopyranoside, D-mannitol-3-yl ester Chemical and Physical Properties
Names and Identifiers
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- TMC-171A
- Antibiotic TMC 171A
- TMC 171A
- 5,9,13-Trihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-2,6,10-eicosatrienoic acid; (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-form, 14,15E-Didehydro, 13-O-β-D-mannopyranoside, D-mannitol-3-yl ester
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- Inchi： 1S/C41H72O15/c1-11-20(2)12-21(3)13-26(8)38(56-41-37(52)36(51)35(50)31(19-44)54-41)27(9)15-24(6)32(47)22(4)14-23(5)33(48)25(7)16-28(10)40(53)55-39(30(46)18-43)34(49)29(45)17-42/h13-16,20-22,25,27,29-39,41-52H,11-12,17-19H2,1-10H3/b23-14+,24-15+,26-13+,28-16+
- InChI Key： ZDTPAUDBSLWUGF-JOZFWXNKSA-N
- SMILES： CCC(CC(/C=C(/C(C(/C=C(/C(C(/C=C(/C(C(/C=C(/C(OC(C(C(CO)O)O)C(CO)O)=O)\C)C)O)\C)C)O)\C)C)OC1C(O)C(O)C(O)C(CO)O1)\C)C)C
Computed Properties
- Hydrogen Bond Donor Count: 11
- Hydrogen Bond Acceptor Count: 15
- Heavy Atom Count: 56
- XLogP3: 0.804
5,9,13-Trihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-2,6,10-eicosatrienoic acid; (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-form, 14,15E-Didehydro, 13-O-β-D-mannopyranoside, D-mannitol-3-yl ester Related Literature
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei Seh J. Mater. Chem. A, 2018,6, 21885-21890
259258-91-8 (5,9,13-Trihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-2,6,10-eicosatrienoic acid; (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-form, 14,15E-Didehydro, 13-O-β-D-mannopyranoside, D-mannitol-3-yl ester) Related Products
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