Cas no 128585-03-5 (b-D-Glucopyranoside, (3b,22a,25R)-spirosol-5-en-3-yl O-b-D-xylopyranosyl-(1®3)-O-[O-b-D-xylopyranosyl-(1®4)-6-deoxy-a-L-mannopyranosyl-(1®4)]- (9CI))
128585-03-5 structure
Product Name:b-D-Glucopyranoside, (3b,22a,25R)-spirosol-5-en-3-yl O-b-D-xylopyranosyl-(1®3)-O-[O-b-D-xylopyranosyl-(1®4)-6-deoxy-a-L-mannopyranosyl-(1®4)]- (9CI)
CAS No:128585-03-5
MF:C49H79NO19
MW:986.146877527237
CID:142358
PubChem ID:159581
Update Time:2025-04-19
b-D-Glucopyranoside, (3b,22a,25R)-spirosol-5-en-3-yl O-b-D-xylopyranosyl-(1®3)-O-[O-b-D-xylopyranosyl-(1®4)-6-deoxy-a-L-mannopyranosyl-(1®4)]- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- b-D-Glucopyranoside, (3b,22a,25R)-spirosol-5-en-3-yl O-b-D-xylopyranosyl-(1®
- Incanumine
- (3beta,22alpha,25R)-Spirosol-5-en-3-yl O-beta-D-xylopyranosyl-(1-3)-O-(O-beta-D-xylopyranosyl-(1-4)-6-deoxy-L-mannopyranosyl-(1-4))-beta-D-glucopyranoside
- 4)]- (9CI)
- 4)-6-deoxy-a-L-mannopyranosyl-(1®
- beta-D-Glucopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-beta-D-xylopyranosyl-(1-3)-O-(O-beta-D-xylopyranosyl-(1-4)-6-deoxy-alpha-L-man
- O(3)-(beta-Xylopyranosyl-(1-3(glu))-(beta-xylopyranosyl-(1-4)-alpha-rhamnopyranosyl-(1-4(glu)))-beta-glucopyranosyl)-solasodine
- 2-[4,5-dihydroxy-6-[5-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol
- spirosol-5-en-3-yl pentopyranosyl-(1->3)-[pentopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->4)]hexopyranoside
- beta-D-Glucopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-beta-D-xylopyranosyl-(1-3)-O-(O-beta-D-xylopyranosyl-(1-4)-6-deoxy-alpha-L-mannopyranosyl-(1-4))-
- 128585-03-5
- DTXSID30926168
- b-D-Glucopyranoside, (3b,22a,25R)-spirosol-5-en-3-yl O-b-D-xylopyranosyl-(1®3)-O-[O-b-D-xylopyranosyl-(1®4)-6-deoxy-a-L-mannopyranosyl-(1®4)]- (9CI)
-
- Inchi: 1S/C49H79NO19/c1-20-8-13-49(50-16-20)21(2)32-30(69-49)15-27-25-7-6-23-14-24(9-11-47(23,4)26(25)10-12-48(27,32)5)64-46-39(60)42(68-44-37(58)34(55)29(53)19-62-44)41(31(17-51)65-46)67-45-38(59)35(56)40(22(3)63-45)66-43-36(57)33(54)28(52)18-61-43/h6,20-22,24-46,50-60H,7-19H2,1-5H3
- InChI Key: JUIQDBJRSFBVFU-UHFFFAOYSA-N
- SMILES: O1C2(CCC(C)CN2)C(C)C2C1CC1C3CC=C4CC(CCC4(C)C3CCC12C)OC1C(C(C(C(CO)O1)OC1C(C(C(C(C)O1)OC1C(C(C(CO1)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O
Computed Properties
- Exact Mass: 985.52477
- Monoisotopic Mass: 985.52462929g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 11
- Hydrogen Bond Acceptor Count: 20
- Heavy Atom Count: 69
- Rotatable Bond Count: 9
- Complexity: 1830
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 29
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: -0.9
- Topological Polar Surface Area: 297?2
Experimental Properties
- PSA: 297.4
b-D-Glucopyranoside, (3b,22a,25R)-spirosol-5-en-3-yl O-b-D-xylopyranosyl-(1®3)-O-[O-b-D-xylopyranosyl-(1®4)-6-deoxy-a-L-mannopyranosyl-(1®4)]- (9CI) Related Literature
-
Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
-
Christopher B. Rodell,Christopher B. Highley,Minna H. Chen,Neville N. Dusaj,Chao Wang,Lin Han,Jason A. Burdick Soft Matter, 2016,12, 7839-7847
-
Xiaotong Feng,Lei Bian,Jie Ma,Lei Zhou,Xiayan Wang,Guangsheng Guo,Qiaosheng Pu Chem. Commun., 2019,55, 3963-3966
-
Thi Thu Tram Nguyen,Thanh Binh Nguyen Org. Biomol. Chem., 2021,19, 6015-6020
128585-03-5 (b-D-Glucopyranoside, (3b,22a,25R)-spirosol-5-en-3-yl O-b-D-xylopyranosyl-(1®3)-O-[O-b-D-xylopyranosyl-(1®4)-6-deoxy-a-L-mannopyranosyl-(1®4)]- (9CI)) Related Products
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