(1S,3R,6S,7S,8S,11R,12R,15R,16R)-7,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
PubChem CID: 162962734
Connections displayed (default: 10).
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,6S,7S,8S,11R,12R,15R,16R)-7,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 9.5 |
| Molecular Formula | C29H48O |
| Prediction Swissadme | 0.0 |
| Inchi Key | GWOJEBBIUBQRCS-QWKNFYBPSA-N |
| Fcsp3 | 0.9310344827586208 |
| Logs | -6.313 |
| Rotatable Bond Count | 5.0 |
| Logd | 6.309 |
| Compound Name | (1S,3R,6S,7S,8S,11R,12R,15R,16R)-7,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 412.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.066352400000001 |
| Inchi | InChI=1S/C29H48O/c1-18(2)19(3)7-8-20(4)22-9-11-24-25-12-10-23-21(5)26(30)13-14-28(23)17-29(25,28)16-15-27(22,24)6/h18,20-26,30H,3,7-17H2,1-2,4-6H3/t20-,21+,22-,23+,24-,25-,26+,27-,28-,29+/m1/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@@H]3[C@H]4CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)CCC(=C)C(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients