[(7R,8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C28H27F13O4 — CID 134980183

IUPAC[(7R,8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C[C@@H](C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12
InChIInChI=1S/C28H27F13O4/c1-12(42)44-15-4-5-16-14(10-15)11-19(21-17(16)8-9-22(3)18(21)6-7-20(22)45-13(2)43)23(29,30)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)41/h4-5,10,17-21H,6-9,11H2,1-3H3/t17-,18+,19-,20+,21-,22+/m1/s1
InChIKeyABGYCTXUFBXJOF-VTJFTLGMSA-N
MW674.49 g/mol
LogP8.36
Rot. Bonds7

About [(7R,8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(7R,8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 134980183) has the molecular formula C28H27F13O4 and a molecular weight of 674.49 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(7R,8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID134980183
Molecular FormulaC28H27F13O4
Molecular Weight674.49 g/mol
Exact Mass674.17
IUPAC Name[(7R,8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C[C@@H](C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12
InChIInChI=1S/C28H27F13O4/c1-12(42)44-15-4-5-16-14(10-15)11-19(21-17(16)8-9-22(3)18(21)6-7-20(22)45-13(2)43)23(29,30)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)41/h4-5,10,17-21H,6-9,11H2,1-3H3/t17-,18+,19-,20+,21-,22+/m1/s1
InChIKeyABGYCTXUFBXJOF-VTJFTLGMSA-N
XLogP8.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.49
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(7R,8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(7R,8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 134980183) is [(7R,8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(7R,8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(7R,8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)Oc1ccc2c(c1)C[C@@H](C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12.
What is the InChIKey of [(7R,8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is ABGYCTXUFBXJOF-VTJFTLGMSA-N. The full InChI is InChI=1S/C28H27F13O4/c1-12(42)44-15-4-5-16-14(10-15)11-19(21-17(16)8-9-22(3)18(21)6-7-20(22)45-13(2)43)23(29,30)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)41/h4-5,10,17-21H,6-9,11H2,1-3H3/t17-,18+,19-,20+,21-,22+/m1/s1.
What are the key properties of [(7R,8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(7R,8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 674.49 g/mol, XLogP of 8.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 134980183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).