(1S,4R,7S,10S,13S,16S)-25-hydroxy-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(31),24,26,32-hexaene-2,5,8,11,14,30-hexone
PubChem CID: 25033039
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL404614 |
|---|---|
| Topological Polar Surface Area | 196.0 |
| 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)-25-hydroxy-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(31),24,26,32-hexaene-2,5,8,11,14,30-hexone |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C41H50N6O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JEBXCSWDHPJRMW-LZQLRFBTSA-N |
| Fcsp3 | 0.4146341463414634 |
| Logs | -3.862 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.802 |
| Compound Name | (1S,4R,7S,10S,13S,16S)-25-hydroxy-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(31),24,26,32-hexaene-2,5,8,11,14,30-hexone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 786.359 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 786.359 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 786.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.189458810526317 |
| Inchi | InChI=1S/C41H50N6O10/c1-22-36(49)43-23(2)39(52)45(4)30(17-25-9-13-28(55-7)14-10-25)38(51)44-24(3)40(53)47(6)32-18-26-11-15-29(16-12-26)57-34-21-27(20-33(48)35(34)56-8)19-31(37(50)42-22)46(5)41(32)54/h9-16,20-24,30-32,48H,17-19H2,1-8H3,(H,42,50)(H,43,49)(H,44,51)/t22-,23+,24+,30+,31+,32+/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=CC(=CC(=C4OC)O)C[C@@H](C(=O)N1)N(C2=O)C)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