(1S,3R,6S,8R,11R,12S,15R,16R)-15-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
PubChem CID: 162992042
Connections displayed (default: 10).
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 817.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3R,6S,8R,11R,12S,15R,16R)-15-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Prediction Hob | 0.0 |
| Xlogp | 10.9 |
| Molecular Formula | C32H54O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEZAZNOSRYMKBT-BIKXNBEXSA-N |
| Fcsp3 | 0.9375 |
| Logs | -6.411 |
| Rotatable Bond Count | 5.0 |
| Logd | 6.074 |
| Compound Name | (1S,3R,6S,8R,11R,12S,15R,16R)-15-[(2R)-6,6-dimethyl-5-methylideneheptan-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 | 454.417 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.417 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 454.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.165154600000001 |
| Inchi | InChI=1S/C32H54O/c1-21(10-11-22(2)27(3,4)5)23-14-16-30(9)25-13-12-24-28(6,7)26(33)15-17-31(24)20-32(25,31)19-18-29(23,30)8/h21,23-26,33H,2,10-20H2,1,3-9H3/t21-,23-,24+,25-,26+,29-,30+,31-,32+/m1/s1 |
| Smiles | C[C@H](CCC(=C)C(C)(C)C)[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 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Subcuneatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Castanea Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elaphoglossum Lindbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Leucocarpus Perfoliatus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pistacia Atlantica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rapanea Neurophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Rogeria Adenophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Stemodia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Trifolium Hybridum (Plant) Rel Props:Source_db:cmaup_ingredients