CID 159038090

C134H159F19N24O28S7 — CID 159038090

IUPAC—
SMILESC.C.C.C=C1N[C@@]2(c3cc(O)ccc3F)CO[C@@H](C)C[C@H]2S(=O)(=O)N1C.C=C1N[C@@]2(c3cc(Oc4cc(F)cnc4F)ccc3F)CO[C@@H](C)C[C@H]2S(=O)(=O)N1C.C=C1N[C@@]2(c3cc(Oc4ncc(F)cc4F)ccc3F)CO[C@@H](C)C[C@H]2S(=O)(=O)N1C.C[C@H]1C[C@@H]2[C@](c3cc(Oc4cc(F)cnc4F)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.C[C@H]1C[C@@H]2[C@](c3cc(Oc4cc(F)cnc4F)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.C[C@H]1C[C@@H]2[C@](c3cc(Oc4ncc(F)cc4F)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.C[C@H]1C[C@@H]2[C@](c3cc(Oc4ncc(F)cc4F)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H]
InChIInChI=1S/2C20H20F3N3O4S.4C19H19F3N4O4S.C15H19FN2O4S.3CH4.6H2/c1-11-6-18-20(10-29-11,25-12(2)26(3)31(18,27)28)15-8-14(4-5-16(15)22)30-17-7-13(21)9-24-19(17)23;1-11-6-18-20(10-29-11,25-12(2)26(3)31(18,27)28)15-8-14(4-5-16(15)22)30-19-17(23)7-13(21)9-24-19;2*1-10-5-16-19(9-29-10,25-18(23)26(2)31(16,27)28)13-7-12(3-4-14(13)21)30-15-6-11(20)8-24-17(15)22;2*1-10-5-16-19(9-29-10,25-18(23)26(2)31(16,27)28)13-7-12(3-4-14(13)21)30-17-15(22)6-11(20)8-24-17;1-9-6-14-15(8-22-9,12-7-11(19)4-5-13(12)16)17-10(2)18(3)23(14,20)21;;;;;;;;;/h2*4-5,7-9,11,18,25H,2,6,10H2,1,3H3;4*3-4,6-8,10,16H,5,9H2,1-2H3,(H2,23,25);4-5,7,9,14,17,19H,2,6,8H2,1,3H3;3*1H4;6*1H/t2*11-,18+,20+;4*10-,16+,19+;9-,14+,15+;;;;;;;;;/m0000000........./s1/i;;;;;;;;;;4*1+1D;2*1+1
InChIKeyJVRXHJOHLPNOJC-XMFIJHGGSA-N
MW3149.38 g/mol
LogP19.64
Rot. Bonds19

About CID 159038090

CID 159038090 (PubChem CID 159038090) has the molecular formula C134H159F19N24O28S7 and a molecular weight of 3149.38 g/mol.

Molecular Properties

Compound NameCID 159038090
PubChem CID159038090
Molecular FormulaC134H159F19N24O28S7
Molecular Weight3149.38 g/mol
Exact Mass3147.01
IUPAC Name—
SMILESC.C.C.C=C1N[C@@]2(c3cc(O)ccc3F)CO[C@@H](C)C[C@H]2S(=O)(=O)N1C.C=C1N[C@@]2(c3cc(Oc4cc(F)cnc4F)ccc3F)CO[C@@H](C)C[C@H]2S(=O)(=O)N1C.C=C1N[C@@]2(c3cc(Oc4ncc(F)cc4F)ccc3F)CO[C@@H](C)C[C@H]2S(=O)(=O)N1C.C[C@H]1C[C@@H]2[C@](c3cc(Oc4cc(F)cnc4F)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.C[C@H]1C[C@@H]2[C@](c3cc(Oc4cc(F)cnc4F)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.C[C@H]1C[C@@H]2[C@](c3cc(Oc4ncc(F)cc4F)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.C[C@H]1C[C@@H]2[C@](c3cc(Oc4ncc(F)cc4F)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H]
InChIInChI=1S/2C20H20F3N3O4S.4C19H19F3N4O4S.C15H19FN2O4S.3CH4.6H2/c1-11-6-18-20(10-29-11,25-12(2)26(3)31(18,27)28)15-8-14(4-5-16(15)22)30-17-7-13(21)9-24-19(17)23;1-11-6-18-20(10-29-11,25-12(2)26(3)31(18,27)28)15-8-14(4-5-16(15)22)30-19-17(23)7-13(21)9-24-19;2*1-10-5-16-19(9-29-10,25-18(23)26(2)31(16,27)28)13-7-12(3-4-14(13)21)30-15-6-11(20)8-24-17(15)22;2*1-10-5-16-19(9-29-10,25-18(23)26(2)31(16,27)28)13-7-12(3-4-14(13)21)30-17-15(22)6-11(20)8-24-17;1-9-6-14-15(8-22-9,12-7-11(19)4-5-13(12)16)17-10(2)18(3)23(14,20)21;;;;;;;;;/h2*4-5,7-9,11,18,25H,2,6,10H2,1,3H3;4*3-4,6-8,10,16H,5,9H2,1-2H3,(H2,23,25);4-5,7,9,14,17,19H,2,6,8H2,1,3H3;3*1H4;6*1H/t2*11-,18+,20+;4*10-,16+,19+;9-,14+,15+;;;;;;;;;/m0000000........./s1/i;;;;;;;;;;4*1+1D;2*1+1
InChIKeyJVRXHJOHLPNOJC-XMFIJHGGSA-N
XLogP19.64
TPSA668.83 Ų
H-Bond Donors8
H-Bond Acceptors45
Rotatable Bonds19
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003149.38
LogP ≤ 519.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1045

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Frequently Asked Questions

What is the IUPAC name of CID 159038090?
The IUPAC name of CID 159038090 (CID 159038090) is not available.
What is the SMILES notation for CID 159038090?
The canonical SMILES for CID 159038090 is C.C.C.C=C1N[C@@]2(c3cc(O)ccc3F)CO[C@@H](C)C[C@H]2S(=O)(=O)N1C.C=C1N[C@@]2(c3cc(Oc4cc(F)cnc4F)ccc3F)CO[C@@H](C)C[C@H]2S(=O)(=O)N1C.C=C1N[C@@]2(c3cc(Oc4ncc(F)cc4F)ccc3F)CO[C@@H](C)C[C@H]2S(=O)(=O)N1C.C[C@H]1C[C@@H]2[C@](c3cc(Oc4cc(F)cnc4F)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.C[C@H]1C[C@@H]2[C@](c3cc(Oc4cc(F)cnc4F)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.C[C@H]1C[C@@H]2[C@](c3cc(Oc4ncc(F)cc4F)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.C[C@H]1C[C@@H]2[C@](c3cc(Oc4ncc(F)cc4F)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H].
What is the InChIKey of CID 159038090?
The InChIKey is JVRXHJOHLPNOJC-XMFIJHGGSA-N. The full InChI is InChI=1S/2C20H20F3N3O4S.4C19H19F3N4O4S.C15H19FN2O4S.3CH4.6H2/c1-11-6-18-20(10-29-11,25-12(2)26(3)31(18,27)28)15-8-14(4-5-16(15)22)30-17-7-13(21)9-24-19(17)23;1-11-6-18-20(10-29-11,25-12(2)26(3)31(18,27)28)15-8-14(4-5-16(15)22)30-19-17(23)7-13(21)9-24-19;2*1-10-5-16-19(9-29-10,25-18(23)26(2)31(16,27)28)13-7-12(3-4-14(13)21)30-15-6-11(20)8-24-17(15)22;2*1-10-5-16-19(9-29-10,25-18(23)26(2)31(16,27)28)13-7-12(3-4-14(13)21)30-17-15(22)6-11(20)8-24-17;1-9-6-14-15(8-22-9,12-7-11(19)4-5-13(12)16)17-10(2)18(3)23(14,20)21;;;;;;;;;/h2*4-5,7-9,11,18,25H,2,6,10H2,1,3H3;4*3-4,6-8,10,16H,5,9H2,1-2H3,(H2,23,25);4-5,7,9,14,17,19H,2,6,8H2,1,3H3;3*1H4;6*1H/t2*11-,18+,20+;4*10-,16+,19+;9-,14+,15+;;;;;;;;;/m0000000........./s1/i;;;;;;;;;;4*1+1D;2*1+1.
What are the key properties of CID 159038090?
CID 159038090 has a molecular weight of 3149.38 g/mol, XLogP of 19.64, 19 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159038090 is sourced from PubChem (CID 159038090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).