Sorocein D
PubChem CID: 44559965
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| Compound Synonyms | sorocein D, (3R,11S)-7,11,14-trihydroxy-18,18-dimethyl-3,8-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo(11.8.0.03,11.04,9.015,20)henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one, (3R,11S)-7,11,14-trihydroxy-18,18-dimethyl-3,8-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one, CHEMBL517862, 157382-81-5 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,11S)-7,11,14-trihydroxy-18,18-dimethyl-3,8-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C30H32O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BSEWSLOUHTTXHH-LOYHVIPDSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -3.027 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.596 |
| Compound Name | Sorocein D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 504.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.033089800000002 |
| Inchi | InChI=1S/C30H32O7/c1-16(2)7-8-18-21(31)10-9-20-26(18)37-30(34)27(33)24-23(36-29(20,30)14-11-17(3)4)15-22-19(25(24)32)12-13-28(5,6)35-22/h7,9-13,15,31-32,34H,8,14H2,1-6H3/t29-,30-/m1/s1 |
| Smiles | CC(=CCC1=C(C=CC2=C1O[C@]3([C@@]2(OC4=C(C3=O)C(=C5C=CC(OC5=C4)(C)C)O)CC=C(C)C)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients