(1S,3S,5R,7R,10S,11R,14S,15R,18R,19S,20R)-7,18-dihydroxy-19-(hydroxymethyl)-1,6,6,10,15,19-hexamethylpentacyclo[12.8.0.03,11.05,10.015,20]docosane-3-carbaldehyde
PubChem CID: 11328987
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 840.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,3S,5R,7R,10S,11R,14S,15R,18R,19S,20R)-7,18-dihydroxy-19-(hydroxymethyl)-1,6,6,10,15,19-hexamethylpentacyclo[12.8.0.03,11.05,10.015,20]docosane-3-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C30H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKGYIFYDUMOONS-ADSNNIJHSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -5.416 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.569 |
| Compound Name | (1S,3S,5R,7R,10S,11R,14S,15R,18R,19S,20R)-7,18-dihydroxy-19-(hydroxymethyl)-1,6,6,10,15,19-hexamethylpentacyclo[12.8.0.03,11.05,10.015,20]docosane-3-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.525801200000002 |
| Inchi | InChI=1S/C30H50O4/c1-25(2)22-15-30(18-32)16-26(3)12-9-20-27(4,14-11-24(34)29(20,6)17-31)19(26)7-8-21(30)28(22,5)13-10-23(25)33/h18-24,31,33-34H,7-17H2,1-6H3/t19-,20+,21+,22-,23+,24+,26-,27+,28+,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5C[C@@]4(C2)C=O)(C)C)O)C)(CC[C@H]([C@]3(C)CO)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients