(1S,12R,15S,20S)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1,16,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4(9),5,7,18-pentaen-17-one
PubChem CID: 163187798
Connections displayed (default: 10).
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| Topological Polar Surface Area | 121.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,12R,15S,20S)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1,16,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4(9),5,7,18-pentaen-17-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C30H39NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QGZCRYRTSBNQGS-FETZOIKWSA-N |
| Fcsp3 | 0.6333333333333333 |
| Logs | -5.48 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.906 |
| Compound Name | (1S,12R,15S,20S)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1,16,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4(9),5,7,18-pentaen-17-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 525.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 525.273 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 525.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.208943557894738 |
| Inchi | InChI=1S/C30H39NO7/c1-28(2)21-9-6-15-12-18-17-8-7-16(37-27-24(35)23(34)25(36-5)20(14-32)38-27)13-19(17)31-26(18)30(15,4)29(21,3)11-10-22(28)33/h7-8,10-11,13,15,20-21,23-25,27,31-32,34-35H,6,9,12,14H2,1-5H3/t15-,20-,21-,23-,24-,25-,27-,29+,30-/m1/s1 |
| Smiles | C[C@]12C=CC(=O)C([C@H]1CC[C@H]3[C@@]2(C4=C(C3)C5=C(N4)C=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)OC)O)O)C)(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Major (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Uncaria Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients