(1S,11S,14S,15R,20R)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid
PubChem CID: 10073457
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| Compound Synonyms | MLS001143529, SMR001215712 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 965.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,11S,14S,15R,20R)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.5 |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UFVGYQQCHANGSN-ZTDSIJLQSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.044 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.48 |
| Compound Name | (1S,11S,14S,15R,20R)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.781002800000002 |
| Inchi | InChI=1S/C30H46O4/c1-24(2)11-13-28(23(31)32)14-12-26(5)19(20(28)17-24)7-8-22-27(26,6)10-9-21-25(3,4)30(33)16-15-29(21,22)18-34-30/h7,20-22,33H,8-18H2,1-6H3,(H,31,32)/t20?,21?,22?,26-,27-,28+,29-,30-/m1/s1 |
| Smiles | C[C@@]12CCC3[C@@]4(C1CC=C5[C@]2(CC[C@@]6(C5CC(CC6)(C)C)C(=O)O)C)CC[C@](C3(C)C)(OC4)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients