dimethyl (3S,6R,7R,8R,11S,14R,16R,17S,20R,24S,32S,35S,38R,40R,41S,44R)-6,24-dihydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-23,29-dioxo-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),4,21,27,30,45-hexaene-14,38-dicarboxylate
PubChem CID: 11815499
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 70.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | dimethyl (3S,6R,7R,8R,11S,14R,16R,17S,20R,24S,32S,35S,38R,40R,41S,44R)-6,24-dihydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-23,29-dioxo-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),4,21,27,30,45-hexaene-14,38-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 11.6 |
| Molecular Formula | C60H80O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FAFYROQRWPIQPP-RHVYPIBJSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.964 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.095 |
| Compound Name | dimethyl (3S,6R,7R,8R,11S,14R,16R,17S,20R,24S,32S,35S,38R,40R,41S,44R)-6,24-dihydroxy-3,8,11,14,17,20,27,32,35,38,41,44-dodecamethyl-23,29-dioxo-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),4,21,27,30,45-hexaene-14,38-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 960.575 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 960.575 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 961.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.907426571428571 |
| Inchi | InChI=1S/C60H80O10/c1-33-44-36(53(6)21-25-56(9)41-31-51(4,47(64)67-13)17-15-49(41,2)19-23-55(56,8)40(53)30-37(44)61)28-39-45(33)70-60(66)43(63)29-34-35(59(60,12)69-39)27-38(62)46-54(34,7)22-26-57(10)42-32-52(5,48(65)68-14)18-16-50(42,3)20-24-58(46,57)11/h27-30,38,41-42,46,62,66H,15-26,31-32H2,1-14H3/t38-,41-,42-,46+,49-,50-,51-,52-,53+,54+,55-,56+,57+,58-,59+,60-/m1/s1 |
| Smiles | CC1=C2C(=CC3=C1O[C@@]4(C(=O)C=C5C(=C[C@H]([C@H]6[C@]5(CC[C@@]7([C@@]6(CC[C@@]8([C@H]7C[C@](CC8)(C)C(=O)OC)C)C)C)C)O)[C@@]4(O3)C)O)[C@@]9(CC[C@]1([C@@H]3C[C@](CC[C@@]3(CC[C@@]1(C9=CC2=O)C)C)(C)C(=O)OC)C)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