(1S,3S,8S,13S,15S)-11-(3,4-dihydroxybenzoyl)-3,6,6,14,14-pentamethyl-13,15-bis(3-methylbut-2-enyl)-9-oxatetracyclo[11.3.1.01,10.03,8]heptadec-10-ene-12,17-dione
PubChem CID: 163015203
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3S,8S,13S,15S)-11-(3,4-dihydroxybenzoyl)-3,6,6,14,14-pentamethyl-13,15-bis(3-methylbut-2-enyl)-9-oxatetracyclo[11.3.1.01,10.03,8]heptadec-10-ene-12,17-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 9.0 |
| Is Pains | True |
| Molecular Formula | C38H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WFWLKXFAJVJYMB-CNSCWUBJSA-N |
| Fcsp3 | 0.6052631578947368 |
| Rotatable Bond Count | 6.0 |
| Compound Name | (1S,3S,8S,13S,15S)-11-(3,4-dihydroxybenzoyl)-3,6,6,14,14-pentamethyl-13,15-bis(3-methylbut-2-enyl)-9-oxatetracyclo[11.3.1.01,10.03,8]heptadec-10-ene-12,17-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.361 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 602.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 602.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.95234349090909 |
| Inchi | InChI=1S/C38H50O6/c1-22(2)10-12-25-19-37-21-36(9)17-16-34(5,6)20-28(36)44-32(37)29(30(41)24-11-13-26(39)27(40)18-24)31(42)38(33(37)43,35(25,7)8)15-14-23(3)4/h10-11,13-14,18,25,28,39-40H,12,15-17,19-21H2,1-9H3/t25-,28-,36-,37-,38+/m0/s1 |
| Smiles | CC(=CC[C@H]1C[C@]23C[C@@]4(CCC(C[C@@H]4OC2=C(C(=O)[C@](C3=O)(C1(C)C)CC=C(C)C)C(=O)C5=CC(=C(C=C5)O)O)(C)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carapichea Ipecacuanha (Plant) Rel Props:Source_db:cmaup_ingredients