(3S,6R,7R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1-ene-7-carboxylic acid
PubChem CID: 101316831
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,6R,7R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1-ene-7-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.0 |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UCBRMUIDZFUDIJ-KBUITVGKSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.262 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.107 |
| Compound Name | (3S,6R,7R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1-ene-7-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.133702000000002 |
| Inchi | InChI=1S/C30H48O4/c1-26(2)20-9-7-18-17-27(3)14-11-22-29(5,16-13-24(32)30(22,6)25(33)34)21(27)10-8-19(18)28(20,4)15-12-23(26)31/h17,19-24,31-32H,7-16H2,1-6H3,(H,33,34)/t19-,20-,21-,22+,23+,24+,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=C2)CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)(CC[C@H]([C@]3(C)C(=O)O)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