[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
PubChem CID: 44575711
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| Compound Synonyms | CHEMBL503781 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 12.1 |
| Is Pains | False |
| Molecular Formula | C40H58O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FKPQGZKVKUXBGD-YZIMXUOZSA-N |
| Fcsp3 | 0.725 |
| Rotatable Bond Count | 6.0 |
| Compound Name | [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.434 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 602.434 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 602.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -10.937389090909093 |
| Inchi | InChI=1S/C40H58O4/c1-25(2)27-16-19-37(5)22-23-39(7)28(35(27)37)12-14-32-38(6)20-18-33(36(3,4)31(38)17-21-40(32,39)8)44-34(42)15-11-26-10-13-30(43-9)29(41)24-26/h10-11,13,15,24,27-28,31-33,35,41H,1,12,14,16-23H2,2-9H3/b15-11+/t27-,28-,31-,32+,33-,35-,37+,38-,39+,40+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@@H]1[C@@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)OC)O)C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euclea Natalensis (Plant) Rel Props:Source_db:cmaup_ingredients