(1S,4R,5R,8R,10S,13R,14R,17R,18S,19S,20R,23S)-10,23-dihydroxy-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-21-oxahexacyclo[18.2.1.01,18.04,17.05,14.08,13]tricosan-22-one
PubChem CID: 21604189
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 943.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,4R,5R,8R,10S,13R,14R,17R,18S,19S,20R,23S)-10,23-dihydroxy-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-21-oxahexacyclo[18.2.1.01,18.04,17.05,14.08,13]tricosan-22-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SXBAXCRSULAGTP-IYSKQTBASA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -4.286 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.586 |
| Compound Name | (1S,4R,5R,8R,10S,13R,14R,17R,18S,19S,20R,23S)-10,23-dihydroxy-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-21-oxahexacyclo[18.2.1.01,18.04,17.05,14.08,13]tricosan-22-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 | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.287895800000002 |
| Inchi | InChI=1S/C30H48O5/c1-25(2)17-10-13-29(7)18(27(17,5)12-11-19(25)31)9-8-16-20-21(26(3,4)34)22-23(32)30(20,24(33)35-22)15-14-28(16,29)6/h16-23,31-32,34H,8-15H2,1-7H3/t16-,17+,18-,19+,20+,21+,22-,23-,27+,28-,29-,30+/m1/s1 |
| Smiles | C[C@@]12CC[C@]34[C@@H]([C@H]1CC[C@H]5[C@]2(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)[C@@H]([C@H]([C@H]3O)OC4=O)C(C)(C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arundo Donax (Plant) Rel Props:Source_db:cmaup_ingredients