(3S,6S,12R,15R,18S,21R,24S,26S)-12-(2-hydroxyethyl)-15,18,21-tris[(4-hydroxyphenyl)methyl]-26-methyl-3-propan-2-yl-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacos-19-ene-2,5,11,14,17,23-hexone
PubChem CID: 162847813
Connections displayed (default: 10).
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| Topological Polar Surface Area | 250.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,6S,12R,15R,18S,21R,24S,26S)-12-(2-hydroxyethyl)-15,18,21-tris[(4-hydroxyphenyl)methyl]-26-methyl-3-propan-2-yl-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacos-19-ene-2,5,11,14,17,23-hexone |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C47H59N7O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DVUWQGYGLZYWGL-HBWMQSGFSA-N |
| Fcsp3 | 0.4680851063829787 |
| Logs | -2.719 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.637 |
| Compound Name | (3S,6S,12R,15R,18S,21R,24S,26S)-12-(2-hydroxyethyl)-15,18,21-tris[(4-hydroxyphenyl)methyl]-26-methyl-3-propan-2-yl-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacos-19-ene-2,5,11,14,17,23-hexone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 881.432 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 881.432 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 882.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.952998599999999 |
| Inchi | InChI=1S/C47H59N7O10/c1-27(2)41-47(64)54-26-28(3)21-40(54)45(62)49-32(22-29-6-12-33(56)13-7-29)25-48-37(23-30-8-14-34(57)15-9-30)42(59)51-38(24-31-10-16-35(58)17-11-31)43(60)50-36(18-20-55)46(63)53-19-4-5-39(53)44(61)52-41/h6-17,25,27-28,32,36-41,55-58H,4-5,18-24,26H2,1-3H3,(H,49,62)(H,50,60)(H,51,59)(H,52,61)/t28-,32+,36+,37-,38+,39-,40-,41-/m0/s1 |
| Smiles | C[C@H]1C[C@H]2C(=O)N[C@@H](C=N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N2C1)C(C)C)CCO)CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)O)CC6=CC=C(C=C6)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Nipponensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients