(1R,2S,5R,6S,9R,10R,13S,16S,18R)-5,10,16-trihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one
PubChem CID: 162871669
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 939.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,5R,6S,9R,10R,13S,16S,18R)-5,10,16-trihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUBHORGFSUJDDQ-GWLLAKFESA-N |
| Fcsp3 | 0.9 |
| Logs | -4.15 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.841 |
| Compound Name | (1R,2S,5R,6S,9R,10R,13S,16S,18R)-5,10,16-trihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.768595800000001 |
| Inchi | InChI=1S/C30H48O5/c1-18(2)9-8-13-28(7)29(34)16-15-27(6)19-10-11-21-25(3,4)22(31)12-14-26(21,5)20(19)17-23(32)30(27,29)24(33)35-28/h17-19,21-23,31-32,34H,8-16H2,1-7H3/t19-,21-,22-,23+,26+,27-,28-,29-,30-/m0/s1 |
| Smiles | CC(C)CCC[C@]1([C@]2(CC[C@@]3([C@]2([C@@H](C=C4[C@@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C(=O)O1)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Fruticescens (Plant) Rel Props:Source_db:cmaup_ingredients