(3S)-5-[(1R,4aS,5S,8aS)-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
PubChem CID: 11554552
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| Compound Synonyms | CHEMBL1171306 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S)-5-[(1R,4aS,5S,8aS)-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C29H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCHBREPSJXLSOJ-HAFCEMPDSA-N |
| Fcsp3 | 0.5862068965517241 |
| Logs | -4.437 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.493 |
| Compound Name | (3S)-5-[(1R,4aS,5S,8aS)-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 468.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.682819035294119 |
| Inchi | InChI=1S/C29H40O5/c1-20(18-26(31)32)6-13-24-21(2)7-14-25-28(3,16-5-17-29(24,25)4)19-34-27(33)15-10-22-8-11-23(30)12-9-22/h8-12,15,20,24-25,30H,2,5-7,13-14,16-19H2,1,3-4H3,(H,31,32)/b15-10+/t20-,24+,25+,28+,29-/m0/s1 |
| Smiles | C[C@@H](CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCC[C@]2(C)COC(=O)/C=C/C3=CC=C(C=C3)O)C)CC(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nuxia Sphaerocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all