(3beta)-9,19-Cyclolanost-24-en-3-yl 4-hydroxy-3-methoxycinnamate
PubChem CID: 56840602
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| Compound Synonyms | Cycloartenol ferulate, Cycloartenol ferulic acid ester, 3-O-feruloylcycloartenol, (3beta)-9,19-Cyclolanost-24-en-3-yl 4-hydroxy-3-methoxycinnamate, SCHEMBL21235210, CHEBI:69436, 21238-33-5, cycloartenyl ferulate (incomplete stereochemistry), Q27137778, 3beta-(4-hydroxy-3-methoxy-trans-cinnamoyloxy)-9beta,19-cyclo-lanost-24-ene, 9beta,19-cyclolanost-24-en-3beta-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | FODTZLFLDFKIQH-CYEBEXFSSA-N |
| Rotatable Bond Count | 9.0 |
| Heavy Atom Count | 44.0 |
| Compound Name | (3beta)-9,19-Cyclolanost-24-en-3-yl 4-hydroxy-3-methoxycinnamate |
| Exact Mass | 602.434 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 602.434 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 602.9 |
| Database Name | npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 9.0 |
| Nih Violation | False |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27?,29-,32+,33+,34+,37-,38+,39-,40+/m1/s1 |
| Smiles | CC(CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C |
| Xlogp | 12.1 |
| Is Pains | False |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C40H58O4 |
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