(1S,3R,6S,8S,9R,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol
PubChem CID: 162904544
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,6S,8S,9R,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C29H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FLFAKBJFVNSCHC-ZSCQKTPNSA-N |
| Fcsp3 | 0.9310344827586208 |
| Logs | -5.603 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.034 |
| Compound Name | (1S,3R,6S,8S,9R,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 428.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.289846200000001 |
| Inchi | InChI=1S/C29H48O2/c1-18(2)19(3)7-8-20(4)22-10-11-27(6)25-16-24(31)23-15-21(30)9-12-28(23)17-29(25,28)14-13-26(22,27)5/h18,20-25,30-31H,3,7-17H2,1-2,4-6H3/t20-,21+,22-,23-,24-,25-,26-,27+,28-,29+/m1/s1 |
| Smiles | C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@@H]2C[C@H]([C@@H]5[C@]3(C4)CC[C@@H](C5)O)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Dumetorum (Plant) Rel Props:Source_db:cmaup_ingredients