(3S,6R,8S,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-3,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1-ene-8,19-diol
PubChem CID: 101316830
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 817.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,6R,8S,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-3,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1-ene-8,19-diol |
| Prediction Hob | 1.0 |
| Xlogp | 7.1 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMAOLWBJAVJTQB-OSSPJRFOSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.703 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.588 |
| Compound Name | (3S,6R,8S,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-3,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1-ene-8,19-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.091107400000001 |
| Inchi | InChI=1S/C30H50O3/c1-26(2)21-11-14-27(3)17-19-7-9-23-28(4,15-13-25(33)30(23,6)18-31)20(19)8-10-22(27)29(21,5)16-12-24(26)32/h17,20-25,31-33H,7-16,18H2,1-6H3/t20-,21-,22-,23+,24-,25+,27-,28+,29-,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=C2)CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)CO)O)C)(CC[C@@H](C3(C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phlegmariurus Phlegmaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all