CID 157398579

C131H133B18F6O53S7-7 — CID 157398579

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C=CC(C(=O)OCCS(=O)(=O)[O-])CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OCCS(=O)(=O)[O-])c1.[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(C[B])c(C(=O)Oc2ccc(C(=O)OCCS(=O)(=O)[O-])cc2)c1.[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/C20H23B3O7S.C19H23B3O7S.C19H21B3O7S.C19H17B3O7S.C15H17BF2O4.C14H13B3F2O7S.C13H15BO7S.C12H11BF2O7S/c21-8-11-3-14(9-22)17(10-23)16(4-11)20(25)30-18-7-12-5-13(18)6-15(12)19(24)29-1-2-31(26,27)28;3*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;15-3-8-1-9(4-16)11(5-17)10(2-8)13(21)25-6-12(20)26-7-14(18,19)27(22,23)24;14-9-10-2-1-3-11(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/h3-4,12-13,15,18H,1-2,5-10H2,(H,26,27,28);7-8,13,15H,1-6,9-11H2,(H,25,26,27);1,3,7-8,13,15H,2,4-6,9-11H2,(H,25,26,27);1-4,7-8H,5-6,9-11H2,(H,25,26,27);4-7H,2-3,8-10H2,1H3;1-2H,3-7H2,(H,22,23,24);1-3,8H,4-7,9H2,(H,17,18,19);1-4H,5-7H2,(H,18,19,20)/p-7
InChIKeyIBOAKJCOXAOBHR-UHFFFAOYSA-G
MW3088.52 g/mol
LogP3.94
Rot. Bonds68

About CID 157398579

CID 157398579 (PubChem CID 157398579) has the molecular formula C131H133B18F6O53S7-7 and a molecular weight of 3088.52 g/mol.

Molecular Properties

Compound NameCID 157398579
PubChem CID157398579
Molecular FormulaC131H133B18F6O53S7-7
Molecular Weight3088.52 g/mol
Exact Mass3089.74
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C=CC(C(=O)OCCS(=O)(=O)[O-])CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OCCS(=O)(=O)[O-])c1.[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(C[B])c(C(=O)Oc2ccc(C(=O)OCCS(=O)(=O)[O-])cc2)c1.[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/C20H23B3O7S.C19H23B3O7S.C19H21B3O7S.C19H17B3O7S.C15H17BF2O4.C14H13B3F2O7S.C13H15BO7S.C12H11BF2O7S/c21-8-11-3-14(9-22)17(10-23)16(4-11)20(25)30-18-7-12-5-13(18)6-15(12)19(24)29-1-2-31(26,27)28;3*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;15-3-8-1-9(4-16)11(5-17)10(2-8)13(21)25-6-12(20)26-7-14(18,19)27(22,23)24;14-9-10-2-1-3-11(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/h3-4,12-13,15,18H,1-2,5-10H2,(H,26,27,28);7-8,13,15H,1-6,9-11H2,(H,25,26,27);1,3,7-8,13,15H,2,4-6,9-11H2,(H,25,26,27);1-4,7-8H,5-6,9-11H2,(H,25,26,27);4-7H,2-3,8-10H2,1H3;1-2H,3-7H2,(H,22,23,24);1-3,8H,4-7,9H2,(H,17,18,19);1-4H,5-7H2,(H,18,19,20)/p-7
InChIKeyIBOAKJCOXAOBHR-UHFFFAOYSA-G
XLogP3.94
TPSA821.20 Ų
H-Bond Donors
H-Bond Acceptors53
Rotatable Bonds68
Heavy Atoms215
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003088.52
LogP ≤ 53.94
H-Bond Donors ≤ 50
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157398579?
The IUPAC name of CID 157398579 (CID 157398579) is not available.
What is the SMILES notation for CID 157398579?
The canonical SMILES for CID 157398579 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C=CC(C(=O)OCCS(=O)(=O)[O-])CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OCCS(=O)(=O)[O-])c1.[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(C[B])c(C(=O)Oc2ccc(C(=O)OCCS(=O)(=O)[O-])cc2)c1.[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 157398579?
The InChIKey is IBOAKJCOXAOBHR-UHFFFAOYSA-G. The full InChI is InChI=1S/C20H23B3O7S.C19H23B3O7S.C19H21B3O7S.C19H17B3O7S.C15H17BF2O4.C14H13B3F2O7S.C13H15BO7S.C12H11BF2O7S/c21-8-11-3-14(9-22)17(10-23)16(4-11)20(25)30-18-7-12-5-13(18)6-15(12)19(24)29-1-2-31(26,27)28;3*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;15-3-8-1-9(4-16)11(5-17)10(2-8)13(21)25-6-12(20)26-7-14(18,19)27(22,23)24;14-9-10-2-1-3-11(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/h3-4,12-13,15,18H,1-2,5-10H2,(H,26,27,28);7-8,13,15H,1-6,9-11H2,(H,25,26,27);1,3,7-8,13,15H,2,4-6,9-11H2,(H,25,26,27);1-4,7-8H,5-6,9-11H2,(H,25,26,27);4-7H,2-3,8-10H2,1H3;1-2H,3-7H2,(H,22,23,24);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 157398579?
CID 157398579 has a molecular weight of 3088.52 g/mol, XLogP of 3.94, 68 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157398579 is sourced from PubChem (CID 157398579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).