(1S,6R,8R,11R,12S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-8-ol
PubChem CID: 101280204
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,6R,8R,11R,12S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-8-ol |
| Prediction Hob | 1.0 |
| Xlogp | 8.1 |
| Molecular Formula | C31H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HADVFQOSVABMHT-ZSMMNZPZSA-N |
| Fcsp3 | 0.935483870967742 |
| Logs | -2.442 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.718 |
| Compound Name | (1S,6R,8R,11R,12S,15S,16R,19R,21R)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-8-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.696281000000002 |
| Inchi | InChI=1S/C31H52O2/c1-27(2)22-11-9-20-19-29(5)16-13-23-28(3,4)26(33-8)15-18-31(23,7)24(29)12-10-21(20)30(22,6)17-14-25(27)32/h9,21-26,32H,10-19H2,1-8H3/t21-,22-,23-,24-,25+,26+,29-,30+,31-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@H](C3(C)C)OC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sapindus Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients