(1S,6R,8S,9R,12S,16R,20S)-8,9,19-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: 5319120
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 | 7.0 |
| Iupac Name | (1S,6R,8S,9R,12S,16R,20S)-8,9,19-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 | 4.8 |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RNXYWTBSHDUEBG-PITRBKBWSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.698 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.97 |
| Compound Name | (1S,6R,8S,9R,12S,16R,20S)-8,9,19-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 | -5.853195800000001 |
| Inchi | InChI=1S/C30H48O5/c1-26(2)24-19(32)13-17-14-27(3)11-9-22-28(4,12-10-23(34)30(22,6)16-31)21(27)8-7-18(17)29(24,5)15-20(33)25(26)35/h13,18,20-25,31,33-35H,7-12,14-16H2,1-6H3/t18-,20+,21?,22?,23?,24-,25+,27-,28+,29?,30+/m0/s1 |
| Smiles | C[C@@]12CCC3[C@@](C1CC[C@H]4C(=CC(=O)[C@@H]5C4(C[C@H]([C@H](C5(C)C)O)O)C)C2)(CCC([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 - 2. Outgoing r'ship
FOUND_INto/from Palhinhaea Cernua (Plant) Rel Props:Source_db:cmaup_ingredients