(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,7S,10R,11S,14S,15R,16S,17S,18S,20S,23S)-18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]oxane-3,4,5-triol
PubChem CID: 100914232
Connections displayed (default: 10).
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| Topological Polar Surface Area | 123.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,7S,10R,11S,14S,15R,16S,17S,18S,20S,23S)-18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C33H53NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VDROFUIYSUCGEX-BOPCURMLSA-N |
| Fcsp3 | 0.9393939393939394 |
| Logs | -3.921 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.709 |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,7S,10R,11S,14S,15R,16S,17S,18S,20S,23S)-18-hydroxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 575.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 575.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 575.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.429479400000001 |
| Inchi | InChI=1S/C33H53NO7/c1-16-11-24(36)27-17(2)26-23(34(27)14-16)13-22-20-6-5-18-12-19(7-9-32(18,3)21(20)8-10-33(22,26)4)40-31-30(39)29(38)28(37)25(15-35)41-31/h5,16-17,19-31,35-39H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25+,26-,27-,28+,29-,30+,31+,32-,33-/m0/s1 |
| Smiles | C[C@H]1C[C@@H]([C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Tingitana (Plant) Rel Props:Source_db:cmaup_ingredients