Marsdekoiside A
PubChem CID: 6444241
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| Compound Synonyms | Marsdekoiside A, 139953-36-9, [3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate, 12-O-Cinnamoyl-dihydrosarcostin-3-O-3-O-methyl-6-deoxy-beta-D-allopyranosyl(1-4)-O-beta-D-oleandropyranosyl(1-4)-O-beta-D-cymaropyranoside, Pregnane-8,12,14,17,20-pentol, 3-((O-6-deoxy-3-O-methyl-beta-D-allopyranosyl-(1-4)-O-2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-, 12-(3-phenyl-2-propenoate), (3beta,5alpha,12beta,14beta,17alpha,20S)-, (3-(5-(5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-8,14,17-trihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta(a)phenanthren-12-yl) (E)-3-phenylprop-2-enoate |
|---|---|
| Topological Polar Surface Area | 231.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C51H78O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHHVCGYLKLDQTE-FOCLMDBBSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -4.328 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.771 |
| Compound Name | Marsdekoiside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 962.524 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 962.524 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 963.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.87443571764706 |
| Inchi | InChI=1S/C51H78O17/c1-27-41(54)45(61-9)42(55)46(64-27)68-44-29(3)63-40(25-35(44)60-8)67-43-28(2)62-39(24-34(43)59-7)65-33-18-19-47(5)32(23-33)17-20-50(57)36(47)26-37(66-38(53)16-15-31-13-11-10-12-14-31)48(6)49(56,30(4)52)21-22-51(48,50)58/h10-16,27-30,32-37,39-46,52,54-58H,17-26H2,1-9H3/b16-15+ |
| Smiles | CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C(C4)CCC6(C5CC(C7(C6(CCC7(C(C)O)O)O)C)OC(=O)/C=C/C8=CC=CC=C8)O)C)C)C)O)OC)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marsdenia Tenacissima (Plant) Rel Props:Source_db:cmaup_ingredients