[(1R,2S,4S,5S,6S,7R,9S,10S,12R,13S,17S,18S)-5-acetyl-17-ethyl-4,7-dihydroxy-1,13,17-trimethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icosanyl] acetate
PubChem CID: 162919322
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2S,4S,5S,6S,7R,9S,10S,12R,13S,17S,18S)-5-acetyl-17-ethyl-4,7-dihydroxy-1,13,17-trimethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icosanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C29H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCHMDQNZOSHMRJ-XZTBELHTSA-N |
| Fcsp3 | 0.9310344827586208 |
| Logs | -4.378 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.294 |
| Compound Name | [(1R,2S,4S,5S,6S,7R,9S,10S,12R,13S,17S,18S)-5-acetyl-17-ethyl-4,7-dihydroxy-1,13,17-trimethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icosanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 474.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.311628400000001 |
| Inchi | InChI=1S/C29H46O5/c1-7-26(4)10-8-11-27(5)20(26)9-12-28(6)21(27)14-23(34-17(3)31)29-15-19(33)25(29)24(16(2)30)18(32)13-22(28)29/h18-25,32-33H,7-15H2,1-6H3/t18-,19+,20-,21+,22-,23-,24+,25-,26-,27-,28+,29+/m0/s1 |
| Smiles | CC[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@@H]([C@@]45[C@H]3C[C@@H]([C@H]([C@@H]4[C@@H](C5)O)C(=O)C)O)OC(=O)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Monachosorum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Salvia Karabachensis (Plant) Rel Props:Source_db:cmaup_ingredients