CID 157086874

C142H147B20F6O53S7-7 — CID 157086874

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[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
InChIInChI=1S/C23H25B3F2O7S.C20H23B3O7S.C19H23B3O7S.C19H21B3O7S.C19H17B3O7S.C15H17BF2O4.C14H13B3F2O7S.C13H15BO7S/c24-8-13-2-16(9-25)18(10-26)17(3-13)19(29)35-22-6-14-1-15(7-22)5-21(4-14,11-22)20(30)34-12-23(27,28)36(31,32)33;21-8-11-3-14(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/h2-3,14-15H,1,4-12H2,(H,31,32,33);3-4,12-13,15,18H,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)/p-7
InChIKeyWYENTXIECXBGSR-UHFFFAOYSA-G
MW3256.38 g/mol
LogP5.61
Rot. Bonds70

About CID 157086874

CID 157086874 (PubChem CID 157086874) has the molecular formula C142H147B20F6O53S7-7 and a molecular weight of 3256.38 g/mol.

Molecular Properties

Compound NameCID 157086874
PubChem CID157086874
Molecular FormulaC142H147B20F6O53S7-7
Molecular Weight3256.38 g/mol
Exact Mass3257.87
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[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
InChIInChI=1S/C23H25B3F2O7S.C20H23B3O7S.C19H23B3O7S.C19H21B3O7S.C19H17B3O7S.C15H17BF2O4.C14H13B3F2O7S.C13H15BO7S/c24-8-13-2-16(9-25)18(10-26)17(3-13)19(29)35-22-6-14-1-15(7-22)5-21(4-14,11-22)20(30)34-12-23(27,28)36(31,32)33;21-8-11-3-14(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/h2-3,14-15H,1,4-12H2,(H,31,32,33);3-4,12-13,15,18H,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)/p-7
InChIKeyWYENTXIECXBGSR-UHFFFAOYSA-G
XLogP5.61
TPSA821.20 Ų
H-Bond Donors
H-Bond Acceptors53
Rotatable Bonds70
Heavy Atoms228
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003256.38
LogP ≤ 55.61
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 157086874?
The IUPAC name of CID 157086874 (CID 157086874) is not available.
What is the SMILES notation for CID 157086874?
The canonical SMILES for CID 157086874 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[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.
What is the InChIKey of CID 157086874?
The InChIKey is WYENTXIECXBGSR-UHFFFAOYSA-G. The full InChI is InChI=1S/C23H25B3F2O7S.C20H23B3O7S.C19H23B3O7S.C19H21B3O7S.C19H17B3O7S.C15H17BF2O4.C14H13B3F2O7S.C13H15BO7S/c24-8-13-2-16(9-25)18(10-26)17(3-13)19(29)35-22-6-14-1-15(7-22)5-21(4-14,11-22)20(30)34-12-23(27,28)36(31,32)33;21-8-11-3-14(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/h2-3,14-15H,1,4-12H2,(H,31,32,33);3-4,12-13,15,18H,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)/p-7.
What are the key properties of CID 157086874?
CID 157086874 has a molecular weight of 3256.38 g/mol, XLogP of 5.61, 70 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157086874 is sourced from PubChem (CID 157086874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).