CID 101494951
PubChem CID: 101494951
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 934.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2S,3'S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-7,16-dihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-11-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C30H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PWBBAGNSAYMCGH-CAYRAOEMSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -5.436 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.193 |
| Compound Name | CID 101494951 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 504.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.829689600000002 |
| Inchi | InChI=1S/C30H48O6/c1-16-14-30(36-26(16,3)4)29(7,33)25-22(35-30)13-21-20-9-8-18-12-19(32)10-11-27(18,5)24(20)23(34-17(2)31)15-28(21,25)6/h16,18-25,32-33H,8-15H2,1-7H3/t16-,18-,19+,20-,21-,22-,23-,24+,25-,27-,28-,29+,30-/m0/s1 |
| Smiles | C[C@H]1C[C@@]2([C@]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C[C@@H]([C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@H](C6)O)C)OC(=O)C)C)(C)O)OC1(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients