CID 159055114

C125H162B28N12O20S2U — CID 159055114

IUPAC—
SMILESC.C.C.C1COCCN1.CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C(C(=O)N1CCOCC1)CCc1ccccc1-3.CN(C)S(N)(=O)=O.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C(C(=O)N1CCOCC1)CCc1ccccc1-3.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C(C(=O)O)CCc1ccccc1-3.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)C(C(=O)N1CCOCC1)CCc1ccccc1-3.[3H][B][3H].[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[U]
InChIInChI=1S/C31H38N4O5S.C30H34N2O4.C29H32N2O4.C26H27NO4.C4H9NO.C2H8N2O2S.3CH4.B27.BH2.U/c1-33(2)41(38,39)32-30(36)23-12-14-25-27(20-23)35-26(31(37)34-16-18-40-19-17-34)15-13-21-8-6-7-11-24(21)29(35)28(25)22-9-4-3-5-10-22;1-35-30(34)22-11-13-24-26(19-22)32-25(29(33)31-15-17-36-18-16-31)14-12-20-7-5-6-10-23(20)28(32)27(24)21-8-3-2-4-9-21;32-28(30-14-16-35-17-15-30)24-13-11-19-6-4-5-9-22(19)27-26(20-7-2-1-3-8-20)23-12-10-21(29(33)34)18-25(23)31(24)27;1-31-26(30)18-11-13-20-22(15-18)27-21(25(28)29)14-12-16-7-5-6-10-19(16)24(27)23(20)17-8-3-2-4-9-17;1-3-6-4-2-5-1;1-4(2)7(3,5)6;;;;1-15-22(14)26(23(16(2)3)17(4)5)27(24(18(6)7)19(8)9)25(20(10)11)21(12)13;;/h6-8,11-12,14,20,22,26H,3-5,9-10,13,15-19H2,1-2H3,(H,32,36);5-7,10-11,13,19,21,25H,2-4,8-9,12,14-18H2,1H3;4-6,9-10,12,18,20,24H,1-3,7-8,11,13-17H2,(H,33,34);5-7,10-11,13,15,17,21H,2-4,8-9,12,14H2,1H3,(H,28,29);5H,1-4H2;1-2H3,(H2,3,5,6);3*1H4;;1H2;/i;;;;;;;;;;1T2;
InChIKeyMVXREKUCHUOYRS-SDRFAXHHSA-N
MW2761.65 g/mol
LogP9.91
Rot. Bonds27

About CID 159055114

CID 159055114 (PubChem CID 159055114) has the molecular formula C125H162B28N12O20S2U and a molecular weight of 2761.65 g/mol.

Molecular Properties

Compound NameCID 159055114
PubChem CID159055114
Molecular FormulaC125H162B28N12O20S2U
Molecular Weight2761.65 g/mol
Exact Mass2765.47
IUPAC Name—
SMILESC.C.C.C1COCCN1.CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C(C(=O)N1CCOCC1)CCc1ccccc1-3.CN(C)S(N)(=O)=O.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C(C(=O)N1CCOCC1)CCc1ccccc1-3.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C(C(=O)O)CCc1ccccc1-3.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)C(C(=O)N1CCOCC1)CCc1ccccc1-3.[3H][B][3H].[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[U]
InChIInChI=1S/C31H38N4O5S.C30H34N2O4.C29H32N2O4.C26H27NO4.C4H9NO.C2H8N2O2S.3CH4.B27.BH2.U/c1-33(2)41(38,39)32-30(36)23-12-14-25-27(20-23)35-26(31(37)34-16-18-40-19-17-34)15-13-21-8-6-7-11-24(21)29(35)28(25)22-9-4-3-5-10-22;1-35-30(34)22-11-13-24-26(19-22)32-25(29(33)31-15-17-36-18-16-31)14-12-20-7-5-6-10-23(20)28(32)27(24)21-8-3-2-4-9-21;32-28(30-14-16-35-17-15-30)24-13-11-19-6-4-5-9-22(19)27-26(20-7-2-1-3-8-20)23-12-10-21(29(33)34)18-25(23)31(24)27;1-31-26(30)18-11-13-20-22(15-18)27-21(25(28)29)14-12-16-7-5-6-10-19(16)24(27)23(20)17-8-3-2-4-9-17;1-3-6-4-2-5-1;1-4(2)7(3,5)6;;;;1-15-22(14)26(23(16(2)3)17(4)5)27(24(18(6)7)19(8)9)25(20(10)11)21(12)13;;/h6-8,11-12,14,20,22,26H,3-5,9-10,13,15-19H2,1-2H3,(H,32,36);5-7,10-11,13,19,21,25H,2-4,8-9,12,14-18H2,1H3;4-6,9-10,12,18,20,24H,1-3,7-8,11,13-17H2,(H,33,34);5-7,10-11,13,15,17,21H,2-4,8-9,12,14H2,1H3,(H,28,29);5H,1-4H2;1-2H3,(H2,3,5,6);3*1H4;;1H2;/i;;;;;;;;;;1T2;
InChIKeyMVXREKUCHUOYRS-SDRFAXHHSA-N
XLogP9.91
TPSA386.68 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002761.65
LogP ≤ 59.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159055114?
The IUPAC name of CID 159055114 (CID 159055114) is not available.
What is the SMILES notation for CID 159055114?
The canonical SMILES for CID 159055114 is C.C.C.C1COCCN1.CN(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C(C(=O)N1CCOCC1)CCc1ccccc1-3.CN(C)S(N)(=O)=O.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C(C(=O)N1CCOCC1)CCc1ccccc1-3.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C(C(=O)O)CCc1ccccc1-3.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)C(C(=O)N1CCOCC1)CCc1ccccc1-3.[3H][B][3H].[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[U].
What is the InChIKey of CID 159055114?
The InChIKey is MVXREKUCHUOYRS-SDRFAXHHSA-N. The full InChI is InChI=1S/C31H38N4O5S.C30H34N2O4.C29H32N2O4.C26H27NO4.C4H9NO.C2H8N2O2S.3CH4.B27.BH2.U/c1-33(2)41(38,39)32-30(36)23-12-14-25-27(20-23)35-26(31(37)34-16-18-40-19-17-34)15-13-21-8-6-7-11-24(21)29(35)28(25)22-9-4-3-5-10-22;1-35-30(34)22-11-13-24-26(19-22)32-25(29(33)31-15-17-36-18-16-31)14-12-20-7-5-6-10-23(20)28(32)27(24)21-8-3-2-4-9-21;32-28(30-14-16-35-17-15-30)24-13-11-19-6-4-5-9-22(19)27-26(20-7-2-1-3-8-20)23-12-10-21(29(33)34)18-25(23)31(24)27;1-31-26(30)18-11-13-20-22(15-18)27-21(25(28)29)14-12-16-7-5-6-10-19(16)24(27)23(20)17-8-3-2-4-9-17;1-3-6-4-2-5-1;1-4(2)7(3,5)6;;;;1-15-22(14)26(23(16(2)3)17(4)5)27(24(18(6)7)19(8)9)25(20(10)11)21(12)13;;/h6-8,11-12,14,20,22,26H,3-5,9-10,13,15-19H2,1-2H3,(H,32,36);5-7,10-11,13,19,21,25H,2-4,8-9,12,14-18H2,1H3;4-6,9-10,12,18,20,24H,1-3,7-8,11,13-17H2,(H,33,34);5-7,10-11,13,15,17,21H,2-4,8-9,12,14H2,1H3,(H,28,29);5H,1-4H2;1-2H3,(H2,3,5,6);3*1H4;;1H2;/i;;;;;;;;;;1T2;.
What are the key properties of CID 159055114?
CID 159055114 has a molecular weight of 2761.65 g/mol, XLogP of 9.91, 27 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159055114 is sourced from PubChem (CID 159055114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).