3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
PubChem CID: 163004524
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.7 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AAYWYJTVGMRGJT-ZIEQYTQCSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.768 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.552 |
| Compound Name | 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.533408200000001 |
| Inchi | InChI=1S/C30H48O3/c1-19(2)22-9-11-25-28(7)14-12-23(21(5)8-10-24(31)20(3)4)27(28,6)16-17-30(25)18-29(22,30)15-13-26(32)33/h21-25,31H,1,3,8-18H2,2,4-7H3,(H,32,33)/t21-,22+,23-,24-,25+,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@H](CC[C@H](C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(=C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Humifusa (Plant) Rel Props:Source_db:cmaup_ingredients