(1S,6R,8R,11R,12S,13R,15S,16R,19R,20S,21R)-8,13,19-trihydroxy-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
PubChem CID: 16080347
Connections displayed (default: 10).
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| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 926.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,6R,8R,11R,12S,13R,15S,16R,19R,20S,21R)-8,13,19-trihydroxy-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CJXVXNWISCRSNJ-VVMGMOPSSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.807 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.979 |
| Compound Name | (1S,6R,8R,11R,12S,13R,15S,16R,19R,20S,21R)-8,13,19-trihydroxy-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.620095800000002 |
| Inchi | InChI=1S/C30H48O5/c1-26(2)22(34)8-12-29(5)24-17(13-19(33)25(26)29)15-27(3)10-7-20-28(4,21(27)14-18(24)32)11-9-23(35)30(20,6)16-31/h13,18,20-25,31-32,34-35H,7-12,14-16H2,1-6H3/t18-,20-,21+,22-,23-,24-,25+,27+,28+,29-,30-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1C[C@H]([C@H]4C(=CC(=O)[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)O)(CC[C@H]([C@]3(C)CO)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients