(1S,3R,5R,6R,9S,11R,14R,15S,18S,23R)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-18-carboxylic acid
PubChem CID: 163061996
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| Topological Polar Surface Area | 70.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,5R,6R,9S,11R,14R,15S,18S,23R)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-18-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Is Pains | False |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WBBLNSHLTSFBJS-CRBJBNDUSA-N |
| Fcsp3 | 0.9666666666666668 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (1S,3R,5R,6R,9S,11R,14R,15S,18S,23R)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-18-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.757452400000001 |
| Inchi | InChI=1S/C30H48O4/c1-24(2)12-14-29(23(32)33)15-13-28(7)27(6)11-8-18-25(3,4)21(31)9-10-26(18,5)19(27)16-22-30(28,34-22)20(29)17-24/h18-22,31H,8-17H2,1-7H3,(H,32,33)/t18-,19+,20+,21-,22+,26-,27+,28-,29-,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@@H]4[C@]5([C@]3(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)O4)C)(C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients