(1S,6R,8R,11S,12S,13R,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,13,19-triol
PubChem CID: 16080349
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 851.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,6R,8R,11S,12S,13R,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,13,19-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C30H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABXKHFPUFPNTMF-KDISCCLSSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -5.131 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.704 |
| Compound Name | (1S,6R,8R,11S,12S,13R,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,13,19-triol |
| 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 | -6.201201200000002 |
| Inchi | InChI=1S/C30H50O4/c1-26(2)20-8-7-18-16-27(3)12-9-21-28(4,13-11-24(34)30(21,6)17-31)22(27)15-19(32)25(18)29(20,5)14-10-23(26)33/h7,19-25,31-34H,8-17H2,1-6H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1C[C@H]([C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)O)(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