[8-[[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-8-oxooctyl]-triphenylphosphanium;2,2,2-trifluoroacetate

C50H53F3N3O11P — CID 162652394

IUPAC[8-[[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-8-oxooctyl]-triphenylphosphanium;2,2,2-trifluoroacetate
SMILESC[C@H]1c2ccc(NC(=O)CCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.O=C([O-])C(F)(F)F
InChIInChI=1S/C48H52N3O9P.C2HF3O2/c1-28-32-25-26-33(41(53)36(32)42(54)37-35(28)43(55)39-40(51(2)3)44(56)38(47(49)59)46(58)48(39,60)45(37)57)50-34(52)24-16-5-4-6-17-27-61(29-18-10-7-11-19-29,30-20-12-8-13-21-30)31-22-14-9-15-23-31;3-2(4,5)1(6)7/h7-15,18-23,25-26,28,35,39-40,43,55,60H,4-6,16-17,24,27H2,1-3H3,(H5-,49,50,52,53,54,56,57,58,59);(H,6,7)/t28-,35+,39+,40-,43-,48-;/m0./s1
InChIKeyPYHHPMRMLHUOME-YCPVPSFISA-N
MW959.95 g/mol
LogP4.07
Rot. Bonds14

About [8-[[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-8-oxooctyl]-triphenylphosphanium;2,2,2-trifluoroacetate

[8-[[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-8-oxooctyl]-triphenylphosphanium;2,2,2-trifluoroacetate (PubChem CID 162652394) has the molecular formula C50H53F3N3O11P and a molecular weight of 959.95 g/mol. Its IUPAC name is [8-[[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-8-oxooctyl]-triphenylphosphanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[8-[[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-8-oxooctyl]-triphenylphosphanium;2,2,2-trifluoroacetate
PubChem CID162652394
Molecular FormulaC50H53F3N3O11P
Molecular Weight959.95 g/mol
Exact Mass959.34
IUPAC Name[8-[[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-8-oxooctyl]-triphenylphosphanium;2,2,2-trifluoroacetate
SMILESC[C@H]1c2ccc(NC(=O)CCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.O=C([O-])C(F)(F)F
InChIInChI=1S/C48H52N3O9P.C2HF3O2/c1-28-32-25-26-33(41(53)36(32)42(54)37-35(28)43(55)39-40(51(2)3)44(56)38(47(49)59)46(58)48(39,60)45(37)57)50-34(52)24-16-5-4-6-17-27-61(29-18-10-7-11-19-29,30-20-12-8-13-21-30)31-22-14-9-15-23-31;3-2(4,5)1(6)7/h7-15,18-23,25-26,28,35,39-40,43,55,60H,4-6,16-17,24,27H2,1-3H3,(H5-,49,50,52,53,54,56,57,58,59);(H,6,7)/t28-,35+,39+,40-,43-,48-;/m0./s1
InChIKeyPYHHPMRMLHUOME-YCPVPSFISA-N
XLogP4.07
TPSA250.85 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.95
LogP ≤ 54.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [8-[[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-8-oxooctyl]-triphenylphosphanium;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-8-oxooctyl]-triphenylphosphanium;2,2,2-trifluoroacetate?
The IUPAC name of [8-[[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-8-oxooctyl]-triphenylphosphanium;2,2,2-trifluoroacetate (CID 162652394) is [8-[[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-8-oxooctyl]-triphenylphosphanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [8-[[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-8-oxooctyl]-triphenylphosphanium;2,2,2-trifluoroacetate?
The canonical SMILES for [8-[[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-8-oxooctyl]-triphenylphosphanium;2,2,2-trifluoroacetate is C[C@H]1c2ccc(NC(=O)CCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.O=C([O-])C(F)(F)F.
What is the InChIKey of [8-[[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-8-oxooctyl]-triphenylphosphanium;2,2,2-trifluoroacetate?
The InChIKey is PYHHPMRMLHUOME-YCPVPSFISA-N. The full InChI is InChI=1S/C48H52N3O9P.C2HF3O2/c1-28-32-25-26-33(41(53)36(32)42(54)37-35(28)43(55)39-40(51(2)3)44(56)38(47(49)59)46(58)48(39,60)45(37)57)50-34(52)24-16-5-4-6-17-27-61(29-18-10-7-11-19-29,30-20-12-8-13-21-30)31-22-14-9-15-23-31;3-2(4,5)1(6)7/h7-15,18-23,25-26,28,35,39-40,43,55,60H,4-6,16-17,24,27H2,1-3H3,(H5-,49,50,52,53,54,56,57,58,59);(H,6,7)/t28-,35+,39+,40-,43-,48-;/m0./s1.
What are the key properties of [8-[[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-8-oxooctyl]-triphenylphosphanium;2,2,2-trifluoroacetate?
[8-[[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-8-oxooctyl]-triphenylphosphanium;2,2,2-trifluoroacetate has a molecular weight of 959.95 g/mol, XLogP of 4.07, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-8-oxooctyl]-triphenylphosphanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 162652394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).