CID 159251544

C155H167F5N22O21S — CID 159251544

IUPAC—
SMILESCOc1cc(C2CC(=O)CC(OC)C23CC2(CCO2)CN2C3=NOC2(C)c2ccc(F)cn2)ccc1-n1cnc(C)c1.COc1cc(C2CC(=O)CC(OC)C23CC2(COC2)CN2C3=NOC2(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(C2CC(=O)CCC23CC2(CC2)CN2C3=NOC2(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(C2CC(=O)CCC23CC2(CC2)CN2C3=NOC2(C)c2ccc(F)cn2)ccc1-n1cnc(C)c1.COc1cc(C2CC(=O)CCC23CC2(CN4C3=NOC4(C)c3ccc(F)cc3)CS(=O)(=O)C2)ccc1-n1cnc(C)c1
InChIInChI=1S/C32H35FN4O5.C31H34FN5O5.C31H33FN4O5S.C31H33FN4O3.C30H32FN5O3/c1-20-14-36(19-34-20)26-10-5-21(11-27(26)39-3)25-12-24(38)13-28(40-4)32(25)15-31(17-41-18-31)16-37-29(32)35-42-30(37,2)22-6-8-23(33)9-7-22;1-19-15-36(18-34-19)24-7-5-20(11-25(24)39-3)23-12-22(38)13-27(40-4)31(23)16-30(9-10-41-30)17-37-28(31)35-42-29(37,2)26-8-6-21(32)14-33-26;1-20-14-35(19-33-20)26-9-4-21(12-27(26)40-3)25-13-24(37)10-11-31(25)15-30(17-42(38,39)18-30)16-36-28(31)34-41-29(36,2)22-5-7-23(32)8-6-22;1-20-16-35(19-33-20)26-9-4-21(14-27(26)38-3)25-15-24(37)10-11-31(25)17-30(12-13-30)18-36-28(31)34-39-29(36,2)22-5-7-23(32)8-6-22;1-19-15-35(18-33-19)24-6-4-20(12-25(24)38-3)23-13-22(37)8-9-30(23)16-29(10-11-29)17-36-27(30)34-39-28(36,2)26-7-5-21(31)14-32-26/h5-11,14,19,25,28H,12-13,15-18H2,1-4H3;5-8,11,14-15,18,23,27H,9-10,12-13,16-17H2,1-4H3;4-9,12,14,19,25H,10-11,13,15-18H2,1-3H3;4-9,14,16,19,25H,10-13,15,17-18H2,1-3H3;4-7,12,14-15,18,23H,8-11,13,16-17H2,1-3H3
InChIKeyKVIZIOSOJQOQFD-UHFFFAOYSA-N
MW2801.23 g/mol
LogP24.56
Rot. Bonds22

About CID 159251544

CID 159251544 (PubChem CID 159251544) has the molecular formula C155H167F5N22O21S and a molecular weight of 2801.23 g/mol.

Molecular Properties

Compound NameCID 159251544
PubChem CID159251544
Molecular FormulaC155H167F5N22O21S
Molecular Weight2801.23 g/mol
Exact Mass2799.23
IUPAC Name—
SMILESCOc1cc(C2CC(=O)CC(OC)C23CC2(CCO2)CN2C3=NOC2(C)c2ccc(F)cn2)ccc1-n1cnc(C)c1.COc1cc(C2CC(=O)CC(OC)C23CC2(COC2)CN2C3=NOC2(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(C2CC(=O)CCC23CC2(CC2)CN2C3=NOC2(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(C2CC(=O)CCC23CC2(CC2)CN2C3=NOC2(C)c2ccc(F)cn2)ccc1-n1cnc(C)c1.COc1cc(C2CC(=O)CCC23CC2(CN4C3=NOC4(C)c3ccc(F)cc3)CS(=O)(=O)C2)ccc1-n1cnc(C)c1
InChIInChI=1S/C32H35FN4O5.C31H34FN5O5.C31H33FN4O5S.C31H33FN4O3.C30H32FN5O3/c1-20-14-36(19-34-20)26-10-5-21(11-27(26)39-3)25-12-24(38)13-28(40-4)32(25)15-31(17-41-18-31)16-37-29(32)35-42-30(37,2)22-6-8-23(33)9-7-22;1-19-15-36(18-34-19)24-7-5-20(11-25(24)39-3)23-12-22(38)13-27(40-4)31(23)16-30(9-10-41-30)17-37-28(31)35-42-29(37,2)26-8-6-21(32)14-33-26;1-20-14-35(19-33-20)26-9-4-21(12-27(26)40-3)25-13-24(37)10-11-31(25)15-30(17-42(38,39)18-30)16-36-28(31)34-41-29(36,2)22-5-7-23(32)8-6-22;1-20-16-35(19-33-20)26-9-4-21(14-27(26)38-3)25-15-24(37)10-11-31(25)17-30(12-13-30)18-36-28(31)34-39-29(36,2)22-5-7-23(32)8-6-22;1-19-15-35(18-33-19)24-6-4-20(12-25(24)38-3)23-13-22(37)8-9-30(23)16-29(10-11-29)17-36-27(30)34-39-28(36,2)26-7-5-21(31)14-32-26/h5-11,14,19,25,28H,12-13,15-18H2,1-4H3;5-8,11,14-15,18,23,27H,9-10,12-13,16-17H2,1-4H3;4-9,12,14,19,25H,10-11,13,15-18H2,1-3H3;4-9,14,16,19,25H,10-13,15,17-18H2,1-3H3;4-7,12,14-15,18,23H,8-11,13,16-17H2,1-3H3
InChIKeyKVIZIOSOJQOQFD-UHFFFAOYSA-N
XLogP24.56
TPSA441.59 Ų
H-Bond Donors
H-Bond Acceptors43
Rotatable Bonds22
Heavy Atoms204
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002801.23
LogP ≤ 524.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1043

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Frequently Asked Questions

What is the IUPAC name of CID 159251544?
The IUPAC name of CID 159251544 (CID 159251544) is not available.
What is the SMILES notation for CID 159251544?
The canonical SMILES for CID 159251544 is COc1cc(C2CC(=O)CC(OC)C23CC2(CCO2)CN2C3=NOC2(C)c2ccc(F)cn2)ccc1-n1cnc(C)c1.COc1cc(C2CC(=O)CC(OC)C23CC2(COC2)CN2C3=NOC2(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(C2CC(=O)CCC23CC2(CC2)CN2C3=NOC2(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1.COc1cc(C2CC(=O)CCC23CC2(CC2)CN2C3=NOC2(C)c2ccc(F)cn2)ccc1-n1cnc(C)c1.COc1cc(C2CC(=O)CCC23CC2(CN4C3=NOC4(C)c3ccc(F)cc3)CS(=O)(=O)C2)ccc1-n1cnc(C)c1.
What is the InChIKey of CID 159251544?
The InChIKey is KVIZIOSOJQOQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O5.C31H34FN5O5.C31H33FN4O5S.C31H33FN4O3.C30H32FN5O3/c1-20-14-36(19-34-20)26-10-5-21(11-27(26)39-3)25-12-24(38)13-28(40-4)32(25)15-31(17-41-18-31)16-37-29(32)35-42-30(37,2)22-6-8-23(33)9-7-22;1-19-15-36(18-34-19)24-7-5-20(11-25(24)39-3)23-12-22(38)13-27(40-4)31(23)16-30(9-10-41-30)17-37-28(31)35-42-29(37,2)26-8-6-21(32)14-33-26;1-20-14-35(19-33-20)26-9-4-21(12-27(26)40-3)25-13-24(37)10-11-31(25)15-30(17-42(38,39)18-30)16-36-28(31)34-41-29(36,2)22-5-7-23(32)8-6-22;1-20-16-35(19-33-20)26-9-4-21(14-27(26)38-3)25-15-24(37)10-11-31(25)17-30(12-13-30)18-36-28(31)34-39-29(36,2)22-5-7-23(32)8-6-22;1-19-15-35(18-33-19)24-6-4-20(12-25(24)38-3)23-13-22(37)8-9-30(23)16-29(10-11-29)17-36-27(30)34-39-28(36,2)26-7-5-21(31)14-32-26/h5-11,14,19,25,28H,12-13,15-18H2,1-4H3;5-8,11,14-15,18,23,27H,9-10,12-13,16-17H2,1-4H3;4-9,12,14,19,25H,10-11,13,15-18H2,1-3H3;4-9,14,16,19,25H,10-13,15,17-18H2,1-3H3;4-7,12,14-15,18,23H,8-11,13,16-17H2,1-3H3.
What are the key properties of CID 159251544?
CID 159251544 has a molecular weight of 2801.23 g/mol, XLogP of 24.56, 22 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159251544 is sourced from PubChem (CID 159251544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).