(5R,8S,9S,10S,11S,14R)-17-[(4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
PubChem CID: 46173914
Connections displayed (default: 10).
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| Compound Synonyms | CHEBI:81105, C17461, Q27155061 |
|---|---|
| Topological Polar Surface Area | 87.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | DORJGGFFCMZTHW-NKZIGPMOSA-N |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Compound Name | (5R,8S,9S,10S,11S,14R)-17-[(4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 486.335 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 993.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Database Name | npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (5R,8S,9S,10S,11S,14R)-17-[(4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione |
| Total Atom Stereocenter Count | 9.0 |
| Nih Violation | False |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C30H46O5/c1-16(13-19(32)25-27(4,5)35-25)23-17-14-18(31)24-28(6)11-10-22(34)26(2,3)21(28)9-12-29(24,7)30(17,8)15-20(23)33/h16,18-19,21,24-25,31-32H,9-15H2,1-8H3/t16?,18-,19-,21-,24-,25+,28-,29-,30-/m0/s1 |
| Smiles | CC(C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2=O)C)C)(C)C)C)O |
| Xlogp | 3.9 |
| Is Pains | False |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H46O5 |
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