CID 6453550
PubChem CID: 6453550
Connections displayed (default: 10).
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| Compound Synonyms | 57943-48-3, DTXSID50973518, 11-(2-Hydroxypropan-2-yl)-1,1,7a,8,13a-pentamethyloctadecahydro-5H-10,12a-epoxycyclopropa[1',8'a]naphtho[2',1':4,5]indeno[2,1-b]oxepine-2,13-diol |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 962.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3S,4R,9S,17R,19R,21R,22R)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNBHUROFMYCHGI-ONYLVBOWSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.925 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.067 |
| Compound Name | CID 6453550 |
| 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 | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.098895800000002 |
| Inchi | InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18?,19+,20+,21?,22-,23+,26-,27-,28?,29?,30?/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@H](OC3(C1[C@]4(CCC56CC57CC[C@@H](C(C7CC[C@H]6[C@@]4([C@@H]3O)C)(C)C)O)C)O2)C(C)(C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients