[(1R,2S,6R,9R,10S,11R,12R,13S,14S,15R,16S,17R,18R,19S,22S,23S,25R)-10,12,14,16,17,23-hexahydroxy-22-[(3S)-3-hydroxy-3-methyl-2-oxopentoxy]-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] (2R)-2-methylbutanoate
PubChem CID: 162846016
Connections displayed (default: 10).
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| Topological Polar Surface Area | 207.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | [(1R,2S,6R,9R,10S,11R,12R,13S,14S,15R,16S,17R,18R,19S,22S,23S,25R)-10,12,14,16,17,23-hexahydroxy-22-[(3S)-3-hydroxy-3-methyl-2-oxopentoxy]-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] (2R)-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C38H61NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WRFPTCIBJNYZDI-JLDCVVDUSA-N |
| Fcsp3 | 0.9473684210526316 |
| Logs | -3.274 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.409 |
| Compound Name | [(1R,2S,6R,9R,10S,11R,12R,13S,14S,15R,16S,17R,18R,19S,22S,23S,25R)-10,12,14,16,17,23-hexahydroxy-22-[(3S)-3-hydroxy-3-methyl-2-oxopentoxy]-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] (2R)-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 723.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 723.419 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 723.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.175186200000001 |
| Inchi | InChI=1S/C38H61NO12/c1-8-19(4)32(44)50-31-26(41)25-20(16-39-15-18(3)10-11-22(39)35(25,7)46)21-14-36-30(37(21,31)47)28(43)27(42)29-33(36,5)13-12-24(38(29,48)51-36)49-17-23(40)34(6,45)9-2/h18-22,24-31,41-43,45-48H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,24+,25-,26-,27+,28-,29+,30+,31+,33+,34+,35-,36-,37+,38-/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@@H](CC[C@@H]3[C@@]2(C)O)C)[C@@H]4[C@@]1([C@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OCC(=O)[C@](C)(CC)O)O)C)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uncaria Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients