[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-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] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 132967546
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| Compound Synonyms | CHEMBL4208292 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| 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,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-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] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 10.2 |
| Is Pains | True |
| Molecular Formula | C39H56O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOQSZICWRNPAMF-BJFYAKIESA-N |
| Fcsp3 | 0.717948717948718 |
| Rotatable Bond Count | 6.0 |
| Compound Name | [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-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] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.413 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 604.413 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 604.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.740015490909094 |
| Inchi | InChI=1S/C39H56O5/c1-24(2)26-14-19-39(23-40)21-20-37(6)27(34(26)39)10-12-31-36(5)17-16-32(35(3,4)30(36)15-18-38(31,37)7)44-33(43)13-9-25-8-11-28(41)29(42)22-25/h8-9,11,13,22,26-27,30-32,34,40-42H,1,10,12,14-21,23H2,2-7H3/b13-9-/t26-,27+,30-,31+,32-,34+,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)C)OC(=O)/C=C\C6=CC(=C(C=C6)O)O)C)CO |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients