(1R,2R,5S,10R,11R,14R,15S,18S,21R,22R,23S)-22-hydroxy-10-(hydroxymethyl)-2,14,15,21,22-pentamethyl-7-[(1S,18R,19S,20S)-18-methyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-19-yl]-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid
PubChem CID: 155554987
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| Compound Synonyms | CHEMBL4551460 |
|---|---|
| Topological Polar Surface Area | 142.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1R,2R,5S,10R,11R,14R,15S,18S,21R,22R,23S)-22-hydroxy-10-(hydroxymethyl)-2,14,15,21,22-pentamethyl-7-[(1S,18R,19S,20S)-18-methyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-19-yl]-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C50H66N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCZVPHZDOMBTOO-IFGBZRKBSA-N |
| Fcsp3 | 0.72 |
| Logs | -4.624 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.756 |
| Compound Name | (1R,2R,5S,10R,11R,14R,15S,18S,21R,22R,23S)-22-hydroxy-10-(hydroxymethyl)-2,14,15,21,22-pentamethyl-7-[(1S,18R,19S,20S)-18-methyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-19-yl]-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 822.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 822.482 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 823.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.007820800000001 |
| Inchi | InChI=1S/C50H66N2O8/c1-27-13-19-49(44(55)56)21-20-46(4)33(41(49)48(27,6)57)11-12-36-45(3)17-15-38-50(25-53,37(45)14-18-47(36,46)5)26-59-43(60-38)39-28(2)58-24-32-31(39)23-35-40-30(16-22-52(35)42(32)54)29-9-7-8-10-34(29)51-40/h7-11,24,27-28,31,35-39,41,43,51,53,57H,12-23,25-26H2,1-6H3,(H,55,56)/t27-,28-,31-,35+,36-,37-,38+,39-,41-,43?,45-,46-,47-,48-,49+,50-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]6[C@@]5(COC(O6)[C@@H]7[C@H](OC=C8[C@H]7C[C@H]9C3=C(CCN9C8=O)C4=CC=CC=C4N3)C)CO)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients