(1S,2S,4S,5R,6S,8R,9R,10S,11R,14R,15S,18S,22R,23R)-8,9-dihydroxy-10-(hydroxymethyl)-6,10,14,15,22-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
PubChem CID: 6325425
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.5 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,2S,4S,5R,6S,8R,9R,10S,11R,14R,15S,18S,22R,23R)-8,9-dihydroxy-10-(hydroxymethyl)-6,10,14,15,22-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C30H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RAXRYLWYBYPISI-KPYVXPQLSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.096 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.012 |
| Compound Name | (1S,2S,4S,5R,6S,8R,9R,10S,11R,14R,15S,18S,22R,23R)-8,9-dihydroxy-10-(hydroxymethyl)-6,10,14,15,22-pentamethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.423391200000001 |
| Inchi | InChI=1S/C30H44O6/c1-15-7-10-29-12-11-28(6)27(5)9-8-18-25(3,13-17(32)22(33)26(18,4)14-31)21(27)19-23(35-19)30(28,36-24(29)34)20(29)16(15)2/h16-23,31-33H,1,7-14H2,2-6H3/t16-,17+,18+,19-,20+,21+,22-,23-,25-,26+,27+,28-,29-,30+/m0/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@]3(CCC1=C)CC[C@@]4([C@@]2([C@@H]5[C@@H](O5)[C@H]6[C@]4(CC[C@@H]7[C@@]6(C[C@H]([C@@H]([C@]7(C)CO)O)O)C)C)OC3=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Adenantha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhamnus Disperma (Plant) Rel Props:Source_db:cmaup_ingredients