(3R,11S)-7,11,14-trihydroxy-18,18-dimethyl-3,21-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
PubChem CID: 101098713
Connections displayed (default: 10).
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| 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-3,21-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 | PRBVWIBFEQXFCR-LOYHVIPDSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -6.364 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.771 |
| Compound Name | (3R,11S)-7,11,14-trihydroxy-18,18-dimethyl-3,21-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 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)7-9-20-25-19(12-13-28(5,6)36-25)24(32)23-26(20)37-29(14-11-17(3)4)21-10-8-18(31)15-22(21)35-30(29,34)27(23)33/h7-8,10-13,15,31-32,34H,9,14H2,1-6H3/t29-,30-/m1/s1 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1O[C@@]4(C5=C(C=C(C=C5)O)O[C@@]4(C3=O)O)CC=C(C)C)O)C=CC(O2)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients