(13R)-6,8,17,19-tetrahydroxy-14,14-dimethyl-5,7-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4,6,8,16,18-heptaen-10-one
PubChem CID: 162910598
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13R)-6,8,17,19-tetrahydroxy-14,14-dimethyl-5,7-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4,6,8,16,18-heptaen-10-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C30H32O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FILGQFAYAGVNGM-GOSISDBHSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -1.983 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.563 |
| Compound Name | (13R)-6,8,17,19-tetrahydroxy-14,14-dimethyl-5,7-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4,6,8,16,18-heptaen-10-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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.037489800000001 |
| Inchi | InChI=1S/C30H32O7/c1-13(2)7-9-15-24(33)16(10-8-14(3)4)27-23(25(15)34)26(35)17-11-18-21-22(28(17)36-27)19(31)12-20(32)29(21)37-30(18,5)6/h7-8,12,18,31-34H,9-11H2,1-6H3/t18-/m1/s1 |
| Smiles | CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)C4=C5[C@@H](C3)C(OC5=C(C=C4O)O)(C)C)CC=C(C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Jolkinii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ixora Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients