CID 158263508

C150H176B4BrF7N25NaO42S7-3 — CID 158263508

IUPAC—
SMILESC1CCOC1.CCCc1c[nH]c(-c2ccccc2)c1.CCOCC.Cc1c[nH]c(CCC(=O)O)c1.Cc1cc(CCC(=O)NCC(=O)NC(CCC[NH+]=C(N)N)C(=O)O)n2c1C=C1C(CCSOO[O-])=CC(c3ccccc3)=[N+]1[B-]2(F)F.Cc1cc(CCC(=O)O)[nH]c1C=C1N=C(c2ccccc2)C=C1CCSOO[O-].Cc1cc(CCC(=O)ON2C(=O)CC(S(=O)(=O)[O-])C2=O)n2c1C=C1C(CCSOO[O-])=CC(c3ccccc3)=[N+]1[B-]2(F)F.FB(F)F.NCC(=O)NC(CCC[NH+]=C(N)N)C(=O)O.O=C1CC(S(=O)(=O)[O-])C(=O)N1O.O=Cc1[nH]c(-c2ccccc2)cc1CCS(=O)(=O)[O-].O=Cc1c[nH]c(-c2ccccc2)c1.O=Cc1c[nH]c(Br)c1.O=Cc1cc[nH]c1.[B]=NS.[Na+]
InChIInChI=1S/C29H36BF2N7O7S.C25H24BF2N3O10S2.C21H22N2O5S.C13H13NO4S.C13H15N.C11H9NO.C8H17N5O3.C8H11NO2.C5H4BrNO.C5H5NO.C4H5NO6S.C4H8O.C4H10O.BF3.BHNS.Na/c1-18-14-21(9-10-26(40)36-17-27(41)37-22(28(42)43)8-5-12-35-29(33)34)38-23(18)16-25-20(11-13-47-46-45-44)15-24(39(25)30(38,31)32)19-6-3-2-4-7-19;1-15-11-18(7-8-24(33)39-31-23(32)14-22(25(31)34)43(36,37)38)29-19(15)13-21-17(9-10-42-41-40-35)12-20(30(21)26(29,27)28)16-5-3-2-4-6-16;1-14-11-17(7-8-21(24)25)22-18(14)13-20-16(9-10-29-28-27-26)12-19(23-20)15-5-3-2-4-6-15;15-9-13-11(6-7-19(16,17)18)8-12(14-13)10-4-2-1-3-5-10;1-2-6-11-9-13(14-10-11)12-7-4-3-5-8-12;13-8-9-6-11(12-7-9)10-4-2-1-3-5-10;9-4-6(14)13-5(7(15)16)2-1-3-12-8(10)11;1-6-4-7(9-5-6)2-3-8(10)11;6-5-1-4(3-8)2-7-5;7-4-5-1-2-6-3-5;6-3-1-2(12(9,10)11)4(7)5(3)8;1-2-4-5-3-1;1-3-5-4-2;2-1(3)4;1-2-3;/h2-4,6-7,14-16,22,44H,5,8-13,17H2,1H3,(H,36,40)(H,37,41)(H,42,43)(H4,33,34,35);2-6,11-13,22,35H,7-10,14H2,1H3,(H,36,37,38);2-6,11-13,22,26H,7-10H2,1H3,(H,24,25);1-5,8-9,14H,6-7H2,(H,16,17,18);3-5,7-10,14H,2,6H2,1H3;1-8,12H;5H,1-4,9H2,(H,13,14)(H,15,16)(H4,10,11,12);4-5,9H,2-3H2,1H3,(H,10,11);1-3,7H;1-4,6H;2,8H,1H2,(H,9,10,11);1-4H2;3-4H2,1-2H3;;3H;/q;;;;;;;;;;;;;;;+1/p-4
InChIKeyATGAVJJQLARCMF-UHFFFAOYSA-J
MW3504.79 g/mol
LogP8.41
Rot. Bonds63

About CID 158263508

CID 158263508 (PubChem CID 158263508) has the molecular formula C150H176B4BrF7N25NaO42S7-3 and a molecular weight of 3504.79 g/mol.

Molecular Properties

Compound NameCID 158263508
PubChem CID158263508
Molecular FormulaC150H176B4BrF7N25NaO42S7-3
Molecular Weight3504.79 g/mol
Exact Mass3501.98
IUPAC Name—
SMILESC1CCOC1.CCCc1c[nH]c(-c2ccccc2)c1.CCOCC.Cc1c[nH]c(CCC(=O)O)c1.Cc1cc(CCC(=O)NCC(=O)NC(CCC[NH+]=C(N)N)C(=O)O)n2c1C=C1C(CCSOO[O-])=CC(c3ccccc3)=[N+]1[B-]2(F)F.Cc1cc(CCC(=O)O)[nH]c1C=C1N=C(c2ccccc2)C=C1CCSOO[O-].Cc1cc(CCC(=O)ON2C(=O)CC(S(=O)(=O)[O-])C2=O)n2c1C=C1C(CCSOO[O-])=CC(c3ccccc3)=[N+]1[B-]2(F)F.FB(F)F.NCC(=O)NC(CCC[NH+]=C(N)N)C(=O)O.O=C1CC(S(=O)(=O)[O-])C(=O)N1O.O=Cc1[nH]c(-c2ccccc2)cc1CCS(=O)(=O)[O-].O=Cc1c[nH]c(-c2ccccc2)c1.O=Cc1c[nH]c(Br)c1.O=Cc1cc[nH]c1.[B]=NS.[Na+]
InChIInChI=1S/C29H36BF2N7O7S.C25H24BF2N3O10S2.C21H22N2O5S.C13H13NO4S.C13H15N.C11H9NO.C8H17N5O3.C8H11NO2.C5H4BrNO.C5H5NO.C4H5NO6S.C4H8O.C4H10O.BF3.BHNS.Na/c1-18-14-21(9-10-26(40)36-17-27(41)37-22(28(42)43)8-5-12-35-29(33)34)38-23(18)16-25-20(11-13-47-46-45-44)15-24(39(25)30(38,31)32)19-6-3-2-4-7-19;1-15-11-18(7-8-24(33)39-31-23(32)14-22(25(31)34)43(36,37)38)29-19(15)13-21-17(9-10-42-41-40-35)12-20(30(21)26(29,27)28)16-5-3-2-4-6-16;1-14-11-17(7-8-21(24)25)22-18(14)13-20-16(9-10-29-28-27-26)12-19(23-20)15-5-3-2-4-6-15;15-9-13-11(6-7-19(16,17)18)8-12(14-13)10-4-2-1-3-5-10;1-2-6-11-9-13(14-10-11)12-7-4-3-5-8-12;13-8-9-6-11(12-7-9)10-4-2-1-3-5-10;9-4-6(14)13-5(7(15)16)2-1-3-12-8(10)11;1-6-4-7(9-5-6)2-3-8(10)11;6-5-1-4(3-8)2-7-5;7-4-5-1-2-6-3-5;6-3-1-2(12(9,10)11)4(7)5(3)8;1-2-4-5-3-1;1-3-5-4-2;2-1(3)4;1-2-3;/h2-4,6-7,14-16,22,44H,5,8-13,17H2,1H3,(H,36,40)(H,37,41)(H,42,43)(H4,33,34,35);2-6,11-13,22,35H,7-10,14H2,1H3,(H,36,37,38);2-6,11-13,22,26H,7-10H2,1H3,(H,24,25);1-5,8-9,14H,6-7H2,(H,16,17,18);3-5,7-10,14H,2,6H2,1H3;1-8,12H;5H,1-4,9H2,(H,13,14)(H,15,16)(H4,10,11,12);4-5,9H,2-3H2,1H3,(H,10,11);1-3,7H;1-4,6H;2,8H,1H2,(H,9,10,11);1-4H2;3-4H2,1-2H3;;3H;/q;;;;;;;;;;;;;;;+1/p-4
InChIKeyATGAVJJQLARCMF-UHFFFAOYSA-J
XLogP8.41
TPSA1049.86 Ų
H-Bond Donors23
H-Bond Acceptors47
Rotatable Bonds63
Heavy Atoms237
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003504.79
LogP ≤ 58.41
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158263508?
The IUPAC name of CID 158263508 (CID 158263508) is not available.
What is the SMILES notation for CID 158263508?
The canonical SMILES for CID 158263508 is C1CCOC1.CCCc1c[nH]c(-c2ccccc2)c1.CCOCC.Cc1c[nH]c(CCC(=O)O)c1.Cc1cc(CCC(=O)NCC(=O)NC(CCC[NH+]=C(N)N)C(=O)O)n2c1C=C1C(CCSOO[O-])=CC(c3ccccc3)=[N+]1[B-]2(F)F.Cc1cc(CCC(=O)O)[nH]c1C=C1N=C(c2ccccc2)C=C1CCSOO[O-].Cc1cc(CCC(=O)ON2C(=O)CC(S(=O)(=O)[O-])C2=O)n2c1C=C1C(CCSOO[O-])=CC(c3ccccc3)=[N+]1[B-]2(F)F.FB(F)F.NCC(=O)NC(CCC[NH+]=C(N)N)C(=O)O.O=C1CC(S(=O)(=O)[O-])C(=O)N1O.O=Cc1[nH]c(-c2ccccc2)cc1CCS(=O)(=O)[O-].O=Cc1c[nH]c(-c2ccccc2)c1.O=Cc1c[nH]c(Br)c1.O=Cc1cc[nH]c1.[B]=NS.[Na+].
What is the InChIKey of CID 158263508?
The InChIKey is ATGAVJJQLARCMF-UHFFFAOYSA-J. The full InChI is InChI=1S/C29H36BF2N7O7S.C25H24BF2N3O10S2.C21H22N2O5S.C13H13NO4S.C13H15N.C11H9NO.C8H17N5O3.C8H11NO2.C5H4BrNO.C5H5NO.C4H5NO6S.C4H8O.C4H10O.BF3.BHNS.Na/c1-18-14-21(9-10-26(40)36-17-27(41)37-22(28(42)43)8-5-12-35-29(33)34)38-23(18)16-25-20(11-13-47-46-45-44)15-24(39(25)30(38,31)32)19-6-3-2-4-7-19;1-15-11-18(7-8-24(33)39-31-23(32)14-22(25(31)34)43(36,37)38)29-19(15)13-21-17(9-10-42-41-40-35)12-20(30(21)26(29,27)28)16-5-3-2-4-6-16;1-14-11-17(7-8-21(24)25)22-18(14)13-20-16(9-10-29-28-27-26)12-19(23-20)15-5-3-2-4-6-15;15-9-13-11(6-7-19(16,17)18)8-12(14-13)10-4-2-1-3-5-10;1-2-6-11-9-13(14-10-11)12-7-4-3-5-8-12;13-8-9-6-11(12-7-9)10-4-2-1-3-5-10;9-4-6(14)13-5(7(15)16)2-1-3-12-8(10)11;1-6-4-7(9-5-6)2-3-8(10)11;6-5-1-4(3-8)2-7-5;7-4-5-1-2-6-3-5;6-3-1-2(12(9,10)11)4(7)5(3)8;1-2-4-5-3-1;1-3-5-4-2;2-1(3)4;1-2-3;/h2-4,6-7,14-16,22,44H,5,8-13,17H2,1H3,(H,36,40)(H,37,41)(H,42,43)(H4,33,34,35);2-6,11-13,22,35H,7-10,14H2,1H3,(H,36,37,38);2-6,11-13,22,26H,7-10H2,1H3,(H,24,25);1-5,8-9,14H,6-7H2,(H,16,17,18);3-5,7-10,14H,2,6H2,1H3;1-8,12H;5H,1-4,9H2,(H,13,14)(H,15,16)(H4,10,11,12);4-5,9H,2-3H2,1H3,(H,10,11);1-3,7H;1-4,6H;2,8H,1H2,(H,9,10,11);1-4H2;3-4H2,1-2H3;;3H;/q;;;;;;;;;;;;;;;+1/p-4.
What are the key properties of CID 158263508?
CID 158263508 has a molecular weight of 3504.79 g/mol, XLogP of 8.41, 63 rotatable bonds, 23 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158263508 is sourced from PubChem (CID 158263508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).