(1S,4R,7S,10S,13S,16S)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-25-nitro-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: 44455361
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL255172, SCHEMBL17035347 |
|---|---|
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4R,7S,10S,13S,16S)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-25-nitro-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 | 3.4 |
| Molecular Formula | C40H47N7O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OAZXQDPEWAUFRS-MEGZMBDLSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.801 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.801 |
| Compound Name | (1S,4R,7S,10S,13S,16S)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-25-nitro-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 | 801.333 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 801.333 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 801.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.536549972413794 |
| Inchi | InChI=1S/C40H47N7O11/c1-21-35(49)42-22(2)38(52)44(4)30(16-24-8-12-27(57-7)13-9-24)37(51)43-23(3)39(53)46(6)32-17-25-10-14-28(15-11-25)58-33-20-26(18-29(34(33)48)47(55)56)19-31(36(50)41-21)45(5)40(32)54/h8-15,18,20-23,30-32,48H,16-17,19H2,1-7H3,(H,41,50)(H,42,49)(H,43,51)/t21-,22+,23+,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(=C4O)[N+](=O)[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