(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2S,3R)-3-hydroxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
PubChem CID: 162959241
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | NYMKWDLAKRAMQT-SRFRYMCVSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Compound Name | (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2S,3R)-3-hydroxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.381 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2S,3R)-3-hydroxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -7.761113600000002 |
| Inchi | InChI=1S/C30H50O2/c1-19(2)8-9-22(31)20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22+,23-,24-,25-,27+,28-,29+,30-/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C)[C@@H](CCC(=C)C)O |
| Xlogp | 8.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H50O2 |
- 1. Outgoing r'ship
FOUND_INto/from Amberboa Ramosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Corydalis Taliensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Scutellaria Discolor (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Xylopia Columbiana (Plant) Rel Props:Source_db:cmaup_ingredients