[(1R,2R,6S,7R,8S,9S,10S,11R,13S,15S,16R,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-[(1E,3E)-nona-1,3-dienyl]-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-16-yl] benzoate
PubChem CID: 156010012
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4633716 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,6S,7R,8S,9S,10S,11R,13S,15S,16R,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-[(1E,3E)-nona-1,3-dienyl]-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-16-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C37H46O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UMAVVUZKFRZWLF-GPQKVLCBSA-N |
| Fcsp3 | 0.5675675675675675 |
| Logs | -3.311 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.374 |
| Compound Name | [(1R,2R,6S,7R,8S,9S,10S,11R,13S,15S,16R,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-[(1E,3E)-nona-1,3-dienyl]-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-16-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 666.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.753336800000005 |
| Inchi | InChI=1S/C37H46O11/c1-6-7-8-9-10-11-15-18-34-46-30-26-28(40)33(43,20-38)32(42)35(44)25(19-22(4)27(35)39)37(26,48-34)23(5)29(36(30,47-34)21(2)3)45-31(41)24-16-13-12-14-17-24/h10-19,23,25-26,28-30,32,38,40,42-44H,2,6-9,20H2,1,3-5H3/b11-10+,18-15+/t23-,25-,26+,28+,29-,30-,32-,33+,34-,35-,36+,37+/m1/s1 |
| Smiles | CCCCC/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@@H]([C@]([C@H]([C@]5([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C6=CC=CC=C6)C)C=C(C5=O)C)O)O)(CO)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients