dimethyl (3R,8S,11S,14R,16R,17S,20R,24R,32S,35S,38R,40R,41S,44R)-24-hydroxy-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),4,6,21,27,30,45-heptaene-14,38-dicarboxylate
PubChem CID: 11170557
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 125.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | dimethyl (3R,8S,11S,14R,16R,17S,20R,24R,32S,35S,38R,40R,41S,44R)-24-hydroxy-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),4,6,21,27,30,45-heptaene-14,38-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 12.5 |
| Molecular Formula | C60H78O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FSCQPKNDXDBVDG-HODKZATGSA-N |
| Fcsp3 | 0.7 |
| Logs | -6.697 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.321 |
| Compound Name | dimethyl (3R,8S,11S,14R,16R,17S,20R,24R,32S,35S,38R,40R,41S,44R)-24-hydroxy-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),4,6,21,27,30,45-heptaene-14,38-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 942.565 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 942.565 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 943.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -13.332152826086954 |
| Inchi | InChI=1S/C60H78O9/c1-34-45-37(54(7)24-28-58(11)43-33-52(5,48(64)67-14)20-18-50(43,3)22-26-56(58,9)41(54)31-38(45)61)29-39-46(34)69-60(65)44(62)30-36-35(59(60,12)68-39)15-16-40-53(36,6)23-27-57(10)42-32-51(4,47(63)66-13)19-17-49(42,2)21-25-55(40,57)8/h15-16,29-31,42-43,65H,17-28,32-33H2,1-14H3/t42-,43-,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(=CC=C6[C@]5(CC[C@@]7([C@@]6(CC[C@@]8([C@H]7C[C@](CC8)(C)C(=O)OC)C)C)C)C)[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