(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-1-[(4S)-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]propan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
PubChem CID: 163037712
Connections displayed (default: 10).
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| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-1-[(4S)-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]propan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Prediction Hob | 0.0 |
| Xlogp | 8.9 |
| Molecular Formula | C33H56O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTRSQTULIYABSI-PAOJVEEZSA-N |
| Fcsp3 | 1.0 |
| Logs | -6.134 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.522 |
| Compound Name | (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-1-[(4S)-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]propan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.423 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 500.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.328809600000001 |
| Inchi | InChI=1S/C33H56O3/c1-21(18-22-19-27(2,3)36-29(6,7)35-22)23-12-14-31(9)25-11-10-24-28(4,5)26(34)13-15-32(24)20-33(25,32)17-16-30(23,31)8/h21-26,34H,10-20H2,1-9H3/t21-,22+,23-,24+,25+,26+,30-,31+,32-,33+/m1/s1 |
| Smiles | C[C@H](C[C@H]1CC(OC(O1)(C)C)(C)C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients