dimethyl (2R,6R,11R,13S,14S,23S,24S,25S,36R,39R,40R)-14,25-diethyl-24,31-dihydroxy-32-methoxy-12,22-dioxa-1,9,18,29-tetrazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3,5(19),16,20,27,30(35),31,33-octaene-16,27-dicarboxylate
PubChem CID: 155542303
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4520068 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1840.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | dimethyl (2R,6R,11R,13S,14S,23S,24S,25S,36R,39R,40R)-14,25-diethyl-24,31-dihydroxy-32-methoxy-12,22-dioxa-1,9,18,29-tetrazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3,5(19),16,20,27,30(35),31,33-octaene-16,27-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C43H48N4O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CXIQHEDJFNTCEK-YUBSAPRESA-N |
| Fcsp3 | 0.5813953488372093 |
| Logs | -2.932 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.521 |
| Compound Name | dimethyl (2R,6R,11R,13S,14S,23S,24S,25S,36R,39R,40R)-14,25-diethyl-24,31-dihydroxy-32-methoxy-12,22-dioxa-1,9,18,29-tetrazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3,5(19),16,20,27,30(35),31,33-octaene-16,27-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 764.342 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 764.342 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 764.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.622402628571431 |
| Inchi | InChI=1S/C43H48N4O9/c1-6-40-16-20(36(50)53-4)33-42(22-8-9-25(52-3)30(48)28(22)45-33)11-13-47(39(40)42)29-19-14-23-24(15-26(19)55-31(29)34(40)49)44-32-21(37(51)54-5)17-41(7-2)35-27(56-35)18-46-12-10-43(23,32)38(41)46/h8-9,14-15,27,29,31,34-35,38-39,44-45,48-49H,6-7,10-13,16-18H2,1-5H3/t27-,29-,31+,34-,35-,38+,39+,40-,41-,42+,43+/m1/s1 |
| Smiles | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)[C@H]5[C@@H]([C@H]2O)OC6=CC7=C(C=C56)[C@]89CCN1[C@H]8[C@](CC(=C9N7)C(=O)OC)([C@H]2[C@@H](C1)O2)CC)C1=C(N3)C(=C(C=C1)OC)O)C(=O)OC |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients