(2S,3S,6S)-6-[(6R,10R)-2-[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol
PubChem CID: 101057040
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| Topological Polar Surface Area | 86.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 127.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2S,3S,6S)-6-[(6R,10R)-2-[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 46.0 |
| Molecular Formula | C120H236O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PDUDNBSNMIILAE-NOWUAZPYSA-N |
| Fcsp3 | 1.0 |
| Logs | -12.055 |
| Rotatable Bond Count | 81.0 |
| Logd | 21.919 |
| Compound Name | (2S,3S,6S)-6-[(6R,10R)-2-[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1790.81 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1789.81 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 1791.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -34.598346199999995 |
| Inchi | InChI=1S/C120H236O7/c1-91(2)49-31-55-97(13)61-37-67-103(19)73-43-85-115(25,122)110-81-82-111(123-110)117(27,87-45-75-105(21)69-39-63-99(15)57-33-51-93(5)6)126-118(28,88-46-76-106(22)70-40-64-100(16)58-34-52-94(7)8)112-83-84-113(124-112)119(29,89-47-77-107(23)71-41-65-101(17)59-35-53-95(9)10)127-120(30,90-48-78-108(24)72-42-66-102(18)60-36-54-96(11)12)114-80-79-109(121)116(26,125-114)86-44-74-104(20)68-38-62-98(14)56-32-50-92(3)4/h91-114,121-122H,31-90H2,1-30H3/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109+,110-,111-,112-,113-,114+,115?,116+,117?,118?,119?,120?/m1/s1 |
| Smiles | C[C@@H](CCC[C@@H](C)CCC[C@]1([C@H](CC[C@H](O1)C(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]2CC[C@@H](O2)C(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3CC[C@@H](O3)C(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)O)C)CCCC(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Botryococcus Braunii (Plant) Rel Props:Source_db:cmaup_ingredients