[(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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-8-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 127049338
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| Compound Synonyms | CHEMBL3814339 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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-8-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 9.4 |
| Molecular Formula | C39H56O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SLFJCJQVBPYUBH-KFPDCMGOSA-N |
| Fcsp3 | 0.717948717948718 |
| Logs | -4.691 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.133 |
| Compound Name | [(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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-8-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.413 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.413 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 604.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.132215490909093 |
| Inchi | InChI=1S/C39H56O5/c1-25(2)28-15-20-39(23-40)22-21-37(5)29(34(28)39)12-13-31-35(3)18-17-32(42)36(4,30(35)16-19-38(31,37)6)24-44-33(43)14-9-26-7-10-27(41)11-8-26/h7-11,14,28-32,34,40-42H,1,12-13,15-24H2,2-6H3/b14-9-/t28-,29+,30+,31+,32-,34+,35-,36-,37+,38+,39+/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)COC(=O)/C=C\C6=CC=C(C=C6)O)O)C)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients