CID 158993527

C298H524B67N18O92 — CID 158993527

IUPAC—
SMILESCC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CC(=O)CCC(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)NC(=O)CCCCCN=[N+]=[N-].CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CC(=O)CCC(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)[N+](=O)[O-].CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CC(=O)CCC(N)(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)[N+](=O)[O-].CC(C)(C)OC(=O)CCC(N)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C.O=C(O)CCC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-].O=CO.[B].[B]B([B])B([B])B(B([B])[B])B([B])[B].[B][B].[B][B]B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B([B])[B])B([B])[B].[B][B][B].[H][H].[H][H].[N-]=[N+]=NCCCCCC(=O)O
InChIInChI=1S/C83H144N6O22.C77H133N3O23.C77H135N3O21.C22H39NO8.C22H41NO6.C10H15NO8.C6H11N3O2.CH2O2.B25.B13.B12.B11.B3.B2.B.2H2/c1-71(2,3)103-62(94)35-44-80(45-36-63(95)104-72(4,5)6,46-37-64(96)105-73(7,8)9)57-58(90)32-47-81(86-59(91)31-29-28-30-56-85-89-84,48-33-60(92)87-82(50-38-65(97)106-74(10,11)12,51-39-66(98)107-75(13,14)15)52-40-67(99)108-76(16,17)18)49-34-61(93)88-83(53-41-68(100)109-77(19,20)21,54-42-69(101)110-78(22,23)24)55-43-70(102)111-79(25,26)27;1-65(2,3)95-56(84)31-40-74(41-32-57(85)96-66(4,5)6,42-33-58(86)97-67(7,8)9)52-53(81)28-49-77(80(93)94,50-29-54(82)78-75(43-34-59(87)98-68(10,11)12,44-35-60(88)99-69(13,14)15)45-36-61(89)100-70(16,17)18)51-30-55(83)79-76(46-37-62(90)101-71(19,20)21,47-38-63(91)102-72(22,23)24)48-39-64(92)103-73(25,26)27;1-65(2,3)93-56(84)31-40-74(41-32-57(85)94-66(4,5)6,42-33-58(86)95-67(7,8)9)52-53(81)28-43-75(78,44-29-54(82)79-76(46-34-59(87)96-68(10,11)12,47-35-60(88)97-69(13,14)15)48-36-61(89)98-70(16,17)18)45-30-55(83)80-77(49-37-62(90)99-71(19,20)21,50-38-63(91)100-72(22,23)24)51-39-64(92)101-73(25,26)27;1-19(2,3)29-16(24)10-13-22(23(27)28,14-11-17(25)30-20(4,5)6)15-12-18(26)31-21(7,8)9;1-19(2,3)27-16(24)10-13-22(23,14-11-17(25)28-20(4,5)6)15-12-18(26)29-21(7,8)9;12-7(13)1-4-10(11(18)19,5-2-8(14)15)6-3-9(16)17;7-9-8-5-3-1-2-4-6(10)11;2-1-3;1-14-21(15(2)3)24(20(12)13)25(22(16(4)5)17(6)7)23(18(8)9)19(10)11;1-8-12(9(2)3)13(10(4)5)11(6)7;1-8(2)11(7)12(9(3)4)10(5)6;1-7-10(6)11(8(2)3)9(4)5;1-3-2;1-2;;;/h28-57H2,1-27H3,(H,86,91)(H,87,92)(H,88,93);28-52H2,1-27H3,(H,78,82)(H,79,83);28-52,78H2,1-27H3,(H,79,82)(H,80,83);10-15H2,1-9H3;10-15,23H2,1-9H3;1-6H2,(H,12,13)(H,14,15)(H,16,17);1-5H2,(H,10,11);1H,(H,2,3);;;;;;;;2*1H
InChIKeyJNSDFYBSGNQEEN-UHFFFAOYSA-N
MW6555.91 g/mol
LogP29.31
Rot. Bonds187

About CID 158993527

CID 158993527 (PubChem CID 158993527) has the molecular formula C298H524B67N18O92 and a molecular weight of 6555.91 g/mol.

Molecular Properties

Compound NameCID 158993527
PubChem CID158993527
Molecular FormulaC298H524B67N18O92
Molecular Weight6555.91 g/mol
Exact Mass6565.31
IUPAC Name—
SMILESCC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CC(=O)CCC(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)NC(=O)CCCCCN=[N+]=[N-].CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CC(=O)CCC(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)[N+](=O)[O-].CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CC(=O)CCC(N)(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)[N+](=O)[O-].CC(C)(C)OC(=O)CCC(N)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C.O=C(O)CCC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-].O=CO.[B].[B]B([B])B([B])B(B([B])[B])B([B])[B].[B][B].[B][B]B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B([B])[B])B([B])[B].[B][B][B].[H][H].[H][H].[N-]=[N+]=NCCCCCC(=O)O
InChIInChI=1S/C83H144N6O22.C77H133N3O23.C77H135N3O21.C22H39NO8.C22H41NO6.C10H15NO8.C6H11N3O2.CH2O2.B25.B13.B12.B11.B3.B2.B.2H2/c1-71(2,3)103-62(94)35-44-80(45-36-63(95)104-72(4,5)6,46-37-64(96)105-73(7,8)9)57-58(90)32-47-81(86-59(91)31-29-28-30-56-85-89-84,48-33-60(92)87-82(50-38-65(97)106-74(10,11)12,51-39-66(98)107-75(13,14)15)52-40-67(99)108-76(16,17)18)49-34-61(93)88-83(53-41-68(100)109-77(19,20)21,54-42-69(101)110-78(22,23)24)55-43-70(102)111-79(25,26)27;1-65(2,3)95-56(84)31-40-74(41-32-57(85)96-66(4,5)6,42-33-58(86)97-67(7,8)9)52-53(81)28-49-77(80(93)94,50-29-54(82)78-75(43-34-59(87)98-68(10,11)12,44-35-60(88)99-69(13,14)15)45-36-61(89)100-70(16,17)18)51-30-55(83)79-76(46-37-62(90)101-71(19,20)21,47-38-63(91)102-72(22,23)24)48-39-64(92)103-73(25,26)27;1-65(2,3)93-56(84)31-40-74(41-32-57(85)94-66(4,5)6,42-33-58(86)95-67(7,8)9)52-53(81)28-43-75(78,44-29-54(82)79-76(46-34-59(87)96-68(10,11)12,47-35-60(88)97-69(13,14)15)48-36-61(89)98-70(16,17)18)45-30-55(83)80-77(49-37-62(90)99-71(19,20)21,50-38-63(91)100-72(22,23)24)51-39-64(92)101-73(25,26)27;1-19(2,3)29-16(24)10-13-22(23(27)28,14-11-17(25)30-20(4,5)6)15-12-18(26)31-21(7,8)9;1-19(2,3)27-16(24)10-13-22(23,14-11-17(25)28-20(4,5)6)15-12-18(26)29-21(7,8)9;12-7(13)1-4-10(11(18)19,5-2-8(14)15)6-3-9(16)17;7-9-8-5-3-1-2-4-6(10)11;2-1-3;1-14-21(15(2)3)24(20(12)13)25(22(16(4)5)17(6)7)23(18(8)9)19(10)11;1-8-12(9(2)3)13(10(4)5)11(6)7;1-8(2)11(7)12(9(3)4)10(5)6;1-7-10(6)11(8(2)3)9(4)5;1-3-2;1-2;;;/h28-57H2,1-27H3,(H,86,91)(H,87,92)(H,88,93);28-52H2,1-27H3,(H,78,82)(H,79,83);28-52,78H2,1-27H3,(H,79,82)(H,80,83);10-15H2,1-9H3;10-15,23H2,1-9H3;1-6H2,(H,12,13)(H,14,15)(H,16,17);1-5H2,(H,10,11);1H,(H,2,3);;;;;;;;2*1H
InChIKeyJNSDFYBSGNQEEN-UHFFFAOYSA-N
XLogP29.31
TPSA1588.29 Ų
H-Bond Donors14
H-Bond Acceptors91
Rotatable Bonds187
Heavy Atoms475
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006555.91
LogP ≤ 529.31
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1091

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Frequently Asked Questions

What is the IUPAC name of CID 158993527?
The IUPAC name of CID 158993527 (CID 158993527) is not available.
What is the SMILES notation for CID 158993527?
The canonical SMILES for CID 158993527 is CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CC(=O)CCC(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)NC(=O)CCCCCN=[N+]=[N-].CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CC(=O)CCC(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)[N+](=O)[O-].CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CC(=O)CCC(N)(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)[N+](=O)[O-].CC(C)(C)OC(=O)CCC(N)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C.O=C(O)CCC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-].O=CO.[B].[B]B([B])B([B])B(B([B])[B])B([B])[B].[B][B].[B][B]B(B([B])[B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B([B])[B])B([B])[B].[B][B][B].[H][H].[H][H].[N-]=[N+]=NCCCCCC(=O)O.
What is the InChIKey of CID 158993527?
The InChIKey is JNSDFYBSGNQEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H144N6O22.C77H133N3O23.C77H135N3O21.C22H39NO8.C22H41NO6.C10H15NO8.C6H11N3O2.CH2O2.B25.B13.B12.B11.B3.B2.B.2H2/c1-71(2,3)103-62(94)35-44-80(45-36-63(95)104-72(4,5)6,46-37-64(96)105-73(7,8)9)57-58(90)32-47-81(86-59(91)31-29-28-30-56-85-89-84,48-33-60(92)87-82(50-38-65(97)106-74(10,11)12,51-39-66(98)107-75(13,14)15)52-40-67(99)108-76(16,17)18)49-34-61(93)88-83(53-41-68(100)109-77(19,20)21,54-42-69(101)110-78(22,23)24)55-43-70(102)111-79(25,26)27;1-65(2,3)95-56(84)31-40-74(41-32-57(85)96-66(4,5)6,42-33-58(86)97-67(7,8)9)52-53(81)28-49-77(80(93)94,50-29-54(82)78-75(43-34-59(87)98-68(10,11)12,44-35-60(88)99-69(13,14)15)45-36-61(89)100-70(16,17)18)51-30-55(83)79-76(46-37-62(90)101-71(19,20)21,47-38-63(91)102-72(22,23)24)48-39-64(92)103-73(25,26)27;1-65(2,3)93-56(84)31-40-74(41-32-57(85)94-66(4,5)6,42-33-58(86)95-67(7,8)9)52-53(81)28-43-75(78,44-29-54(82)79-76(46-34-59(87)96-68(10,11)12,47-35-60(88)97-69(13,14)15)48-36-61(89)98-70(16,17)18)45-30-55(83)80-77(49-37-62(90)99-71(19,20)21,50-38-63(91)100-72(22,23)24)51-39-64(92)101-73(25,26)27;1-19(2,3)29-16(24)10-13-22(23(27)28,14-11-17(25)30-20(4,5)6)15-12-18(26)31-21(7,8)9;1-19(2,3)27-16(24)10-13-22(23,14-11-17(25)28-20(4,5)6)15-12-18(26)29-21(7,8)9;12-7(13)1-4-10(11(18)19,5-2-8(14)15)6-3-9(16)17;7-9-8-5-3-1-2-4-6(10)11;2-1-3;1-14-21(15(2)3)24(20(12)13)25(22(16(4)5)17(6)7)23(18(8)9)19(10)11;1-8-12(9(2)3)13(10(4)5)11(6)7;1-8(2)11(7)12(9(3)4)10(5)6;1-7-10(6)11(8(2)3)9(4)5;1-3-2;1-2;;;/h28-57H2,1-27H3,(H,86,91)(H,87,92)(H,88,93);28-52H2,1-27H3,(H,78,82)(H,79,83);28-52,78H2,1-27H3,(H,79,82)(H,80,83);10-15H2,1-9H3;10-15,23H2,1-9H3;1-6H2,(H,12,13)(H,14,15)(H,16,17);1-5H2,(H,10,11);1H,(H,2,3);;;;;;;;2*1H.
What are the key properties of CID 158993527?
CID 158993527 has a molecular weight of 6555.91 g/mol, XLogP of 29.31, 187 rotatable bonds, 14 hydrogen bond donors, and 91 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158993527 is sourced from PubChem (CID 158993527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).