methyl (3S,8S,11S,14R,16R,17S,20R,24S,32S,35S,38R,40R,41S,44R)-24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-13,23,29-trioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.031,44.032,41.035,40]hexatetraconta-1(26),4,6,21,27,30,45-heptaene-38-carboxylate
PubChem CID: 10843399
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | methyl (3S,8S,11S,14R,16R,17S,20R,24S,32S,35S,38R,40R,41S,44R)-24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-13,23,29-trioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.031,44.032,41.035,40]hexatetraconta-1(26),4,6,21,27,30,45-heptaene-38-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 11.6 |
| Molecular Formula | C58H74O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WSDTZULXIHRNHP-XSYFVEIGSA-N |
| Fcsp3 | 0.6896551724137931 |
| Logs | -6.438 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.249 |
| Compound Name | methyl (3S,8S,11S,14R,16R,17S,20R,24S,32S,35S,38R,40R,41S,44R)-24-hydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-13,23,29-trioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.031,44.032,41.035,40]hexatetraconta-1(26),4,6,21,27,30,45-heptaene-38-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 898.538 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 898.538 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 899.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.652149127272724 |
| Inchi | InChI=1S/C58H74O8/c1-32-26-41-49(4,30-38(32)60)19-23-53(8)40-15-14-34-35(51(40,6)20-24-54(41,53)9)28-44(61)58(63)57(34,12)65-39-27-36-45(33(2)46(39)66-58)37(59)29-42-52(36,7)21-25-56(11)43-31-50(5,47(62)64-13)17-16-48(43,3)18-22-55(42,56)10/h14-15,27-29,32,41,43,63H,16-26,30-31H2,1-13H3/t32-,41-,43-,48-,49+,50-,51+,52+,53-,54+,55-,56+,57+,58-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4(C3=CC=C5C4=CC(=O)[C@@]6([C@]5(OC7=C(O6)C(=C8C(=C7)[C@@]9(CC[C@]2([C@@H]3C[C@](CC[C@@]3(CC[C@@]2(C9=CC8=O)C)C)(C)C(=O)OC)C)C)C)C)O)C)C)C)(CC1=O)C |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Chuchuhuasca (Plant) Rel Props:Source_db:cmaup_ingredients