(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14R,14aR,14bS)-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
PubChem CID: 11994942
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| Compound Synonyms | CHEMBL465626 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14R,14aR,14bS)-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C31H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BZHBMESYYDSPNS-QDPJTEDGSA-N |
| Fcsp3 | 0.935483870967742 |
| Logs | -4.967 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.871 |
| Compound Name | (3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14R,14aR,14bS)-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.954574800000002 |
| Inchi | InChI=1S/C31H52O3/c1-19-9-14-31(18-32)16-15-29(6)21(25(31)20(19)2)17-22(34-8)26-28(5)12-11-24(33)27(3,4)23(28)10-13-30(26,29)7/h17,19-20,22-26,32-33H,9-16,18H2,1-8H3/t19-,20+,22-,23+,24+,25+,26-,28+,29-,30-,31-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)OC)[C@@H]2[C@H]1C)C)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Microtropis Fokienensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Microtropis Japonica (Plant) Rel Props:Reference: