CID 158300770

C101H178F3N21O13S2 — CID 158300770

IUPAC—
SMILESCC1[C@H]2CN(c3nc(Oc4cnc5cccnc5c4)nc4[nH]c5c(N(C)C(=O)OC(C)(C)C)cc(F)cc5c34)C[C@@H]12.CC1[C@H]2CNC[C@@H]12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4cccnc4c3)nc(N3C[C@@H]4C(C)[C@@H]4C3)c12.COc1ccc(CS(=O)(=O)c2nc(S(=O)(=O)Cc3ccc(OC)cc3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cc1.Oc1cnc2cccnc2c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
InChIInChI=1S/C32H33FN4O8S2.C30H30FN7O3.C25H22FN7O.C8H6N2O.C6H11N.38H2/c1-32(2,3)45-31(38)37(4)25-16-21(33)15-24-26-28(34-27(24)25)35-30(47(41,42)18-20-9-13-23(44-6)14-10-20)36-29(26)46(39,40)17-19-7-11-22(43-5)12-8-19;1-15-19-13-38(14-20(15)19)27-24-18-9-16(31)10-23(37(5)29(39)41-30(2,3)4)25(18)34-26(24)35-28(36-27)40-17-11-22-21(33-12-17)7-6-8-32-22;1-12-16-10-33(11-17(12)16)24-21-15-6-13(26)7-20(27-2)22(15)30-23(21)31-25(32-24)34-14-8-19-18(29-9-14)4-3-5-28-19;11-6-4-8-7(10-5-6)2-1-3-9-8;1-4-5-2-7-3-6(4)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);6-12,15,19-20H,13-14H2,1-5H3,(H,34,35,36);3-9,12,16-17,27H,10-11H2,1-2H3,(H,30,31,32);1-5,11H;4-7H,2-3H2,1H3;38*1H/t;15?,19-,20+;12?,16-,17+;;4?,5-,6+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;38*1+1D
InChIKeyGMLWWEJPAYDNHQ-LSAYVQRCSA-N
MW2092.26 g/mol
LogP27.53
Rot. Bonds17

About CID 158300770

CID 158300770 (PubChem CID 158300770) has the molecular formula C101H178F3N21O13S2 and a molecular weight of 2092.26 g/mol.

Molecular Properties

Compound NameCID 158300770
PubChem CID158300770
Molecular FormulaC101H178F3N21O13S2
Molecular Weight2092.26 g/mol
Exact Mass2090.81
IUPAC Name—
SMILESCC1[C@H]2CN(c3nc(Oc4cnc5cccnc5c4)nc4[nH]c5c(N(C)C(=O)OC(C)(C)C)cc(F)cc5c34)C[C@@H]12.CC1[C@H]2CNC[C@@H]12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4cccnc4c3)nc(N3C[C@@H]4C(C)[C@@H]4C3)c12.COc1ccc(CS(=O)(=O)c2nc(S(=O)(=O)Cc3ccc(OC)cc3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cc1.Oc1cnc2cccnc2c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
InChIInChI=1S/C32H33FN4O8S2.C30H30FN7O3.C25H22FN7O.C8H6N2O.C6H11N.38H2/c1-32(2,3)45-31(38)37(4)25-16-21(33)15-24-26-28(34-27(24)25)35-30(47(41,42)18-20-9-13-23(44-6)14-10-20)36-29(26)46(39,40)17-19-7-11-22(43-5)12-8-19;1-15-19-13-38(14-20(15)19)27-24-18-9-16(31)10-23(37(5)29(39)41-30(2,3)4)25(18)34-26(24)35-28(36-27)40-17-11-22-21(33-12-17)7-6-8-32-22;1-12-16-10-33(11-17(12)16)24-21-15-6-13(26)7-20(27-2)22(15)30-23(21)31-25(32-24)34-14-8-19-18(29-9-14)4-3-5-28-19;11-6-4-8-7(10-5-6)2-1-3-9-8;1-4-5-2-7-3-6(4)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);6-12,15,19-20H,13-14H2,1-5H3,(H,34,35,36);3-9,12,16-17,27H,10-11H2,1-2H3,(H,30,31,32);1-5,11H;4-7H,2-3H2,1H3;38*1H/t;15?,19-,20+;12?,16-,17+;;4?,5-,6+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;38*1+1D
InChIKeyGMLWWEJPAYDNHQ-LSAYVQRCSA-N
XLogP27.53
TPSA417.10 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds17
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002092.26
LogP ≤ 527.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

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Frequently Asked Questions

What is the IUPAC name of CID 158300770?
The IUPAC name of CID 158300770 (CID 158300770) is not available.
What is the SMILES notation for CID 158300770?
The canonical SMILES for CID 158300770 is CC1[C@H]2CN(c3nc(Oc4cnc5cccnc5c4)nc4[nH]c5c(N(C)C(=O)OC(C)(C)C)cc(F)cc5c34)C[C@@H]12.CC1[C@H]2CNC[C@@H]12.CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4cccnc4c3)nc(N3C[C@@H]4C(C)[C@@H]4C3)c12.COc1ccc(CS(=O)(=O)c2nc(S(=O)(=O)Cc3ccc(OC)cc3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cc1.Oc1cnc2cccnc2c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].
What is the InChIKey of CID 158300770?
The InChIKey is GMLWWEJPAYDNHQ-LSAYVQRCSA-N. The full InChI is InChI=1S/C32H33FN4O8S2.C30H30FN7O3.C25H22FN7O.C8H6N2O.C6H11N.38H2/c1-32(2,3)45-31(38)37(4)25-16-21(33)15-24-26-28(34-27(24)25)35-30(47(41,42)18-20-9-13-23(44-6)14-10-20)36-29(26)46(39,40)17-19-7-11-22(43-5)12-8-19;1-15-19-13-38(14-20(15)19)27-24-18-9-16(31)10-23(37(5)29(39)41-30(2,3)4)25(18)34-26(24)35-28(36-27)40-17-11-22-21(33-12-17)7-6-8-32-22;1-12-16-10-33(11-17(12)16)24-21-15-6-13(26)7-20(27-2)22(15)30-23(21)31-25(32-24)34-14-8-19-18(29-9-14)4-3-5-28-19;11-6-4-8-7(10-5-6)2-1-3-9-8;1-4-5-2-7-3-6(4)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-16H,17-18H2,1-6H3,(H,34,35,36);6-12,15,19-20H,13-14H2,1-5H3,(H,34,35,36);3-9,12,16-17,27H,10-11H2,1-2H3,(H,30,31,32);1-5,11H;4-7H,2-3H2,1H3;38*1H/t;15?,19-,20+;12?,16-,17+;;4?,5-,6+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;38*1+1D.
What are the key properties of CID 158300770?
CID 158300770 has a molecular weight of 2092.26 g/mol, XLogP of 27.53, 17 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158300770 is sourced from PubChem (CID 158300770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).