CID 157181104

C72H182F4N16O12S2 — CID 157181104

IUPAC—
SMILESC.CC(C)(C)OC(=O)N[C@@H]1C[C@H]2C[C@@H]1CN2.CC[C@@H]1C[C@@H](N)CCN1c1nc(Oc2cnc(C)nc2)nc2[nH]c3c(NC)cc(F)c(F)c3c12.COc1ccc(CS(=O)(=O)c2nc(S(=O)(=O)Cc3ccc(OC)cc3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)c(F)c23)cc1.Cc1ncc(O)cn1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
InChIInChI=1S/C32H32F2N4O8S2.C23H26F2N8O.C11H20N2O2.C5H6N2O.CH4.47H2/c1-32(2,3)46-31(39)38(4)23-15-22(33)26(34)24-25-28(35-27(23)24)36-30(48(42,43)17-19-9-13-21(45-6)14-10-19)37-29(25)47(40,41)16-18-7-11-20(44-5)12-8-18;1-4-13-7-12(26)5-6-33(13)22-18-17-19(25)15(24)8-16(27-3)20(17)30-21(18)31-23(32-22)34-14-9-28-11(2)29-10-14;1-11(2,3)15-10(14)13-9-5-8-4-7(9)6-12-8;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-15H,16-17H2,1-6H3,(H,35,36,37);8-10,12-13,27H,4-7,26H2,1-3H3,(H,30,31,32);7-9,12H,4-6H2,1-3H3,(H,13,14);2-3,8H,1H3;1H4;47*1H/t;12-,13+;7-,8-,9-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m.01................................................./s1/i;;;;;47*1+1D
InChIKeyAOOQHVWVCFPMSD-OIOYFFHKSA-N
MW1699.05 g/mol
LogP23.70
Rot. Bonds15

About CID 157181104

CID 157181104 (PubChem CID 157181104) has the molecular formula C72H182F4N16O12S2 and a molecular weight of 1699.05 g/mol.

Molecular Properties

Compound NameCID 157181104
PubChem CID157181104
Molecular FormulaC72H182F4N16O12S2
Molecular Weight1699.05 g/mol
Exact Mass1697.94
IUPAC Name—
SMILESC.CC(C)(C)OC(=O)N[C@@H]1C[C@H]2C[C@@H]1CN2.CC[C@@H]1C[C@@H](N)CCN1c1nc(Oc2cnc(C)nc2)nc2[nH]c3c(NC)cc(F)c(F)c3c12.COc1ccc(CS(=O)(=O)c2nc(S(=O)(=O)Cc3ccc(OC)cc3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)c(F)c23)cc1.Cc1ncc(O)cn1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
InChIInChI=1S/C32H32F2N4O8S2.C23H26F2N8O.C11H20N2O2.C5H6N2O.CH4.47H2/c1-32(2,3)46-31(39)38(4)23-15-22(33)26(34)24-25-28(35-27(23)24)36-30(48(42,43)17-19-9-13-21(45-6)14-10-19)37-29(25)47(40,41)16-18-7-11-20(44-5)12-8-18;1-4-13-7-12(26)5-6-33(13)22-18-17-19(25)15(24)8-16(27-3)20(17)30-21(18)31-23(32-22)34-14-9-28-11(2)29-10-14;1-11(2,3)15-10(14)13-9-5-8-4-7(9)6-12-8;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-15H,16-17H2,1-6H3,(H,35,36,37);8-10,12-13,27H,4-7,26H2,1-3H3,(H,30,31,32);7-9,12H,4-6H2,1-3H3,(H,13,14);2-3,8H,1H3;1H4;47*1H/t;12-,13+;7-,8-,9-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m.01................................................./s1/i;;;;;47*1+1D
InChIKeyAOOQHVWVCFPMSD-OIOYFFHKSA-N
XLogP23.70
TPSA372.09 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001699.05
LogP ≤ 523.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

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Frequently Asked Questions

What is the IUPAC name of CID 157181104?
The IUPAC name of CID 157181104 (CID 157181104) is not available.
What is the SMILES notation for CID 157181104?
The canonical SMILES for CID 157181104 is C.CC(C)(C)OC(=O)N[C@@H]1C[C@H]2C[C@@H]1CN2.CC[C@@H]1C[C@@H](N)CCN1c1nc(Oc2cnc(C)nc2)nc2[nH]c3c(NC)cc(F)c(F)c3c12.COc1ccc(CS(=O)(=O)c2nc(S(=O)(=O)Cc3ccc(OC)cc3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)c(F)c23)cc1.Cc1ncc(O)cn1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].
What is the InChIKey of CID 157181104?
The InChIKey is AOOQHVWVCFPMSD-OIOYFFHKSA-N. The full InChI is InChI=1S/C32H32F2N4O8S2.C23H26F2N8O.C11H20N2O2.C5H6N2O.CH4.47H2/c1-32(2,3)46-31(39)38(4)23-15-22(33)26(34)24-25-28(35-27(23)24)36-30(48(42,43)17-19-9-13-21(45-6)14-10-19)37-29(25)47(40,41)16-18-7-11-20(44-5)12-8-18;1-4-13-7-12(26)5-6-33(13)22-18-17-19(25)15(24)8-16(27-3)20(17)30-21(18)31-23(32-22)34-14-9-28-11(2)29-10-14;1-11(2,3)15-10(14)13-9-5-8-4-7(9)6-12-8;1-4-6-2-5(8)3-7-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-15H,16-17H2,1-6H3,(H,35,36,37);8-10,12-13,27H,4-7,26H2,1-3H3,(H,30,31,32);7-9,12H,4-6H2,1-3H3,(H,13,14);2-3,8H,1H3;1H4;47*1H/t;12-,13+;7-,8-,9-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m.01................................................./s1/i;;;;;47*1+1D.
What are the key properties of CID 157181104?
CID 157181104 has a molecular weight of 1699.05 g/mol, XLogP of 23.70, 15 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157181104 is sourced from PubChem (CID 157181104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).