(1S,4R,7S,10S,13S,16S)-26-amino-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
PubChem CID: 44455292
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL438529 |
|---|---|
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4R,7S,10S,13S,16S)-26-amino-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C41H51N7O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DLEMNCGZHSAECB-KAFNCUNNSA-N |
| Fcsp3 | 0.4146341463414634 |
| Logs | -2.858 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.662 |
| Compound Name | (1S,4R,7S,10S,13S,16S)-26-amino-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 785.375 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 785.375 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 785.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.364358010526314 |
| Inchi | InChI=1S/C41H51N7O9/c1-22-36(49)44-23(2)39(52)46(4)31(17-25-9-13-28(55-7)14-10-25)37(50)45-24(3)40(53)48(6)33-18-26-11-15-29(16-12-26)57-35-20-27(30(42)21-34(35)56-8)19-32(38(51)43-22)47(5)41(33)54/h9-16,20-24,31-33H,17-19,42H2,1-8H3,(H,43,51)(H,44,49)(H,45,50)/t22-,23+,24+,31+,32+,33+/m1/s1 |
| Smiles | C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=C(C(=C4)C[C@@H](C(=O)N1)N(C2=O)C)N)OC)C)C)CC5=CC=C(C=C5)OC)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients