CID 158253003

C121H110B15F24O53S7-7 — CID 158253003

IUPAC—
SMILES[B]Cc1cc(C[B])c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C[B])c1O.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OCCS(=O)(=O)[O-])CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(O)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1OC(=O)C1C2CC3OC(=O)C1C3C2.[B]Cc1ccc(C(=O)OCCCC(=O)OCC(C)(F)F)cc1.[B]Cc1cccc(C(=O)OCCC(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1ccccc1C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C21H17BF6O9S.C19H23B3O7S.C15H17BF2O4.C14H11B3F6O6S.C14H13B3F2O7S.C13H10B2F6O6S.C13H15BO7S.C12H11BF2O7S/c22-6-9-2-1-8(16(29)37-19(20(23,24)25,21(26,27)28)7-38(32,33)34)4-12(9)35-17(30)14-10-3-11-13(5-10)36-18(31)15(11)14;20-9-12-7-14(10-21)17(11-22)16(8-12)19(24)29-15-3-1-13(2-4-15)18(23)28-5-6-30(25,26)27;1-15(17,18)10-22-13(19)3-2-8-21-14(20)12-6-4-11(9-16)5-7-12;15-2-6-1-7(3-16)10(24)8(4-17)9(6)11(25)29-12(13(18,19)20,14(21,22)23)5-30(26,27)28;15-3-8-1-9(4-16)11(5-17)10(2-8)13(21)25-6-12(20)26-7-14(18,19)27(22,23)24;14-3-6-1-7(4-15)9(22)8(2-6)10(23)27-11(12(16,17)18,13(19,20)21)5-28(24,25)26;14-9-10-2-1-3-11(8-10)13(16)21-5-4-12(15)20-6-7-22(17,18)19;13-5-8-3-1-2-4-9(8)11(17)21-6-10(16)22-7-12(14,15)23(18,19)20/h1-2,4,10-11,13-15H,3,5-7H2,(H,32,33,34);7-8,13,15H,1-6,9-11H2,(H,25,26,27);4-7H,2-3,8-10H2,1H3;1,24H,2-5H2,(H,26,27,28);1-2H,3-7H2,(H,22,23,24);1-2,22H,3-5H2,(H,24,25,26);1-3,8H,4-7,9H2,(H,17,18,19);1-4H,5-7H2,(H,18,19,20)/p-7
InChIKeyJLLOHMCKVLTUBE-UHFFFAOYSA-G
MW3254.76 g/mol
LogP6.98
Rot. Bonds61

About CID 158253003

CID 158253003 (PubChem CID 158253003) has the molecular formula C121H110B15F24O53S7-7 and a molecular weight of 3254.76 g/mol.

Molecular Properties

Compound NameCID 158253003
PubChem CID158253003
Molecular FormulaC121H110B15F24O53S7-7
Molecular Weight3254.76 g/mol
Exact Mass3255.50
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C[B])c1O.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OCCS(=O)(=O)[O-])CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(O)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1OC(=O)C1C2CC3OC(=O)C1C3C2.[B]Cc1ccc(C(=O)OCCCC(=O)OCC(C)(F)F)cc1.[B]Cc1cccc(C(=O)OCCC(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1ccccc1C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C21H17BF6O9S.C19H23B3O7S.C15H17BF2O4.C14H11B3F6O6S.C14H13B3F2O7S.C13H10B2F6O6S.C13H15BO7S.C12H11BF2O7S/c22-6-9-2-1-8(16(29)37-19(20(23,24)25,21(26,27)28)7-38(32,33)34)4-12(9)35-17(30)14-10-3-11-13(5-10)36-18(31)15(11)14;20-9-12-7-14(10-21)17(11-22)16(8-12)19(24)29-15-3-1-13(2-4-15)18(23)28-5-6-30(25,26)27;1-15(17,18)10-22-13(19)3-2-8-21-14(20)12-6-4-11(9-16)5-7-12;15-2-6-1-7(3-16)10(24)8(4-17)9(6)11(25)29-12(13(18,19)20,14(21,22)23)5-30(26,27)28;15-3-8-1-9(4-16)11(5-17)10(2-8)13(21)25-6-12(20)26-7-14(18,19)27(22,23)24;14-3-6-1-7(4-15)9(22)8(2-6)10(23)27-11(12(16,17)18,13(19,20)21)5-28(24,25)26;14-9-10-2-1-3-11(8-10)13(16)21-5-4-12(15)20-6-7-22(17,18)19;13-5-8-3-1-2-4-9(8)11(17)21-6-10(16)22-7-12(14,15)23(18,19)20/h1-2,4,10-11,13-15H,3,5-7H2,(H,32,33,34);7-8,13,15H,1-6,9-11H2,(H,25,26,27);4-7H,2-3,8-10H2,1H3;1,24H,2-5H2,(H,26,27,28);1-2H,3-7H2,(H,22,23,24);1-2,22H,3-5H2,(H,24,25,26);1-3,8H,4-7,9H2,(H,17,18,19);1-4H,5-7H2,(H,18,19,20)/p-7
InChIKeyJLLOHMCKVLTUBE-UHFFFAOYSA-G
XLogP6.98
TPSA835.36 Ų
H-Bond Donors2
H-Bond Acceptors53
Rotatable Bonds61
Heavy Atoms220
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003254.76
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158253003?
The IUPAC name of CID 158253003 (CID 158253003) is not available.
What is the SMILES notation for CID 158253003?
The canonical SMILES for CID 158253003 is [B]Cc1cc(C[B])c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C[B])c1O.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OCCS(=O)(=O)[O-])CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(O)c(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1OC(=O)C1C2CC3OC(=O)C1C3C2.[B]Cc1ccc(C(=O)OCCCC(=O)OCC(C)(F)F)cc1.[B]Cc1cccc(C(=O)OCCC(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1ccccc1C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of CID 158253003?
The InChIKey is JLLOHMCKVLTUBE-UHFFFAOYSA-G. The full InChI is InChI=1S/C21H17BF6O9S.C19H23B3O7S.C15H17BF2O4.C14H11B3F6O6S.C14H13B3F2O7S.C13H10B2F6O6S.C13H15BO7S.C12H11BF2O7S/c22-6-9-2-1-8(16(29)37-19(20(23,24)25,21(26,27)28)7-38(32,33)34)4-12(9)35-17(30)14-10-3-11-13(5-10)36-18(31)15(11)14;20-9-12-7-14(10-21)17(11-22)16(8-12)19(24)29-15-3-1-13(2-4-15)18(23)28-5-6-30(25,26)27;1-15(17,18)10-22-13(19)3-2-8-21-14(20)12-6-4-11(9-16)5-7-12;15-2-6-1-7(3-16)10(24)8(4-17)9(6)11(25)29-12(13(18,19)20,14(21,22)23)5-30(26,27)28;15-3-8-1-9(4-16)11(5-17)10(2-8)13(21)25-6-12(20)26-7-14(18,19)27(22,23)24;14-3-6-1-7(4-15)9(22)8(2-6)10(23)27-11(12(16,17)18,13(19,20)21)5-28(24,25)26;14-9-10-2-1-3-11(8-10)13(16)21-5-4-12(15)20-6-7-22(17,18)19;13-5-8-3-1-2-4-9(8)11(17)21-6-10(16)22-7-12(14,15)23(18,19)20/h1-2,4,10-11,13-15H,3,5-7H2,(H,32,33,34);7-8,13,15H,1-6,9-11H2,(H,25,26,27);4-7H,2-3,8-10H2,1H3;1,24H,2-5H2,(H,26,27,28);1-2H,3-7H2,(H,22,23,24);1-2,22H,3-5H2,(H,24,25,26);1-3,8H,4-7,9H2,(H,17,18,19);1-4H,5-7H2,(H,18,19,20)/p-7.
What are the key properties of CID 158253003?
CID 158253003 has a molecular weight of 3254.76 g/mol, XLogP of 6.98, 61 rotatable bonds, 2 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158253003 is sourced from PubChem (CID 158253003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).