6-(Hydroxymethyl)-6,10,17,17,20,22,23-heptamethyl-2-oxapentacyclo[12.7.1.13,11.05,10.015,20]tricos-14-en-7-ol
PubChem CID: 5321409
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 815.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(hydroxymethyl)-6,10,17,17,20,22,23-heptamethyl-2-oxapentacyclo[12.7.1.13,11.05,10.015,20]tricos-14-en-7-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Is Pains | False |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RZWDOQONUGCDNA-UHFFFAOYSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 1.0 |
| Compound Name | 6-(Hydroxymethyl)-6,10,17,17,20,22,23-heptamethyl-2-oxapentacyclo[12.7.1.13,11.05,10.015,20]tricos-14-en-7-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 | -6.933607400000002 |
| Inchi | InChI=1S/C30H50O3/c1-18-20-8-9-21-19(2)23(14-25-29(21,6)11-10-26(32)30(25,7)17-31)33-24(18)16-28(5)13-12-27(3,4)15-22(20)28/h18-19,21,23-26,31-32H,8-17H2,1-7H3 |
| Smiles | CC1C2CCC3=C4CC(CCC4(CC(C3C)OC1CC5C2(CCC(C5(C)CO)O)C)C)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
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