CID 159733113

C143H243ClN22O26S13 — CID 159733113

IUPAC—

SMILESC1CCNC1.C1CCNCC1.C1COCCN1.CC(C)CN.CC(C)NC(C)C.CC1CCC(C)N1.CCCNCC1CC1.CCN.CCOC(=O)C1CCN(C(=O)c2ccc(C3=CC4(CCNCC4)Oc4ccccc43)cc2)CC1.CCOC(=O)C1CCNCC1.CCOC(=O)CNC.CN.CN1CCNCC1.CNC.CNCc1ccccc1.Cl.N.O=C(O)C1CCN(C(=O)c2ccc(C3=CC4(CCNCC4)Oc4ccccc43)cc2)CC1.OOOOOOOOOOOOO.SSSSSSSSSSSSS.c1ccc(CNCc2ccccc2)cc1.c1ccc2c(c1)CNC2

InChIInChI=1S/C28H32N2O4.C26H28N2O4.C14H15N.C8H15NO2.C8H9N.C8H11N.C7H15N.C6H13N.C6H15N.C5H12N2.C5H11NO2.C5H11N.C4H9NO.C4H9N.C4H11N.2C2H7N.CH5N.ClH.H3N.H2O13.H2S13/c1-2-33-27(32)22-11-17-30(18-12-22)26(31)21-9-7-20(8-10-21)24-19-28(13-15-29-16-14-28)34-25-6-4-3-5-23(24)25;29-24(28-15-9-20(10-16-28)25(30)31)19-7-5-18(6-8-19)22-17-26(11-13-27-14-12-26)32-23-4-2-1-3-21(22)23;1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-2-11-8(10)7-3-5-9-6-4-7;1-2-4-8-6-9-5-7(8)3-1;1-9-7-8-5-3-2-4-6-8;1-2-5-8-6-7-3-4-7;1-5-3-4-6(2)7-5;1-5(2)7-6(3)4;1-7-4-2-6-3-5-7;1-3-8-5(7)4-6-2;1-2-4-6-5-3-1;1-3-6-4-2-5-1;1-2-4-5-3-1;1-4(2)3-5;1-3-2;1-2-3;1-2;;;2*1-3-5-7-9-11-13-12-10-8-6-4-2/h3-10,19,22,29H,2,11-18H2,1H3;1-8,17,20,27H,9-16H2,(H,30,31);1-10,15H,11-12H2;7,9H,2-6H2,1H3;1-4,9H,5-6H2;2-6,9H,7H2,1H3;7-8H,2-6H2,1H3;5-7H,3-4H2,1-2H3;5-7H,1-4H3;6H,2-5H2,1H3;6H,3-4H2,1-2H3;6H,1-5H2;5H,1-4H2;5H,1-4H2;4H,3,5H2,1-2H3;3H,1-2H3;2-3H2,1H3;2H2,1H3;1H;1H3;2*1-2H

InChIKeyZWMKDROIVXTWQZ-UHFFFAOYSA-N

MW3138.97 g/mol

LogP25.52

Rot. Bonds45

About CID 159733113

CID 159733113 (PubChem CID 159733113) has the molecular formula C143H243ClN22O26S13 and a molecular weight of 3138.97 g/mol.

Molecular Properties

Compound Name	CID 159733113
PubChem CID	159733113
Molecular Formula	C143H243ClN22O26S13
Molecular Weight	3138.97 g/mol
Exact Mass	3135.44
IUPAC Name	—
SMILES	C1CCNC1.C1CCNCC1.C1COCCN1.CC(C)CN.CC(C)NC(C)C.CC1CCC(C)N1.CCCNCC1CC1.CCN.CCOC(=O)C1CCN(C(=O)c2ccc(C3=CC4(CCNCC4)Oc4ccccc43)cc2)CC1.CCOC(=O)C1CCNCC1.CCOC(=O)CNC.CN.CN1CCNCC1.CNC.CNCc1ccccc1.Cl.N.O=C(O)C1CCN(C(=O)c2ccc(C3=CC4(CCNCC4)Oc4ccccc43)cc2)CC1.OOOOOOOOOOOOO.SSSSSSSSSSSSS.c1ccc(CNCc2ccccc2)cc1.c1ccc2c(c1)CNC2
InChI	InChI=1S/C28H32N2O4.C26H28N2O4.C14H15N.C8H15NO2.C8H9N.C8H11N.C7H15N.C6H13N.C6H15N.C5H12N2.C5H11NO2.C5H11N.C4H9NO.C4H9N.C4H11N.2C2H7N.CH5N.ClH.H3N.H2O13.H2S13/c1-2-33-27(32)22-11-17-30(18-12-22)26(31)21-9-7-20(8-10-21)24-19-28(13-15-29-16-14-28)34-25-6-4-3-5-23(24)25;29-24(28-15-9-20(10-16-28)25(30)31)19-7-5-18(6-8-19)22-17-26(11-13-27-14-12-26)32-23-4-2-1-3-21(22)23;1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-2-11-8(10)7-3-5-9-6-4-7;1-2-4-8-6-9-5-7(8)3-1;1-9-7-8-5-3-2-4-6-8;1-2-5-8-6-7-3-4-7;1-5-3-4-6(2)7-5;1-5(2)7-6(3)4;1-7-4-2-6-3-5-7;1-3-8-5(7)4-6-2;1-2-4-6-5-3-1;1-3-6-4-2-5-1;1-2-4-5-3-1;1-4(2)3-5;1-3-2;1-2-3;1-2;;;21-3-5-7-9-11-13-12-10-8-6-4-2/h3-10,19,22,29H,2,11-18H2,1H3;1-8,17,20,27H,9-16H2,(H,30,31);1-10,15H,11-12H2;7,9H,2-6H2,1H3;1-4,9H,5-6H2;2-6,9H,7H2,1H3;7-8H,2-6H2,1H3;5-7H,3-4H2,1-2H3;5-7H,1-4H3;6H,2-5H2,1H3;6H,3-4H2,1-2H3;6H,1-5H2;5H,1-4H2;5H,1-4H2;4H,3,5H2,1-2H3;3H,1-2H3;2-3H2,1H3;2H2,1H3;1H;1H3;21-2H
InChIKey	ZWMKDROIVXTWQZ-UHFFFAOYSA-N
XLogP	25.52
TPSA	623.25 Å²
H-Bond Donors	24
H-Bond Acceptors	58
Rotatable Bonds	45
Heavy Atoms	205
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3138.97
LogP ≤ 5	25.52
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	58

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159733113?

The IUPAC name of CID 159733113 (CID 159733113) is not available.

What is the SMILES notation for CID 159733113?

The canonical SMILES for CID 159733113 is C1CCNC1.C1CCNCC1.C1COCCN1.CC(C)CN.CC(C)NC(C)C.CC1CCC(C)N1.CCCNCC1CC1.CCN.CCOC(=O)C1CCN(C(=O)c2ccc(C3=CC4(CCNCC4)Oc4ccccc43)cc2)CC1.CCOC(=O)C1CCNCC1.CCOC(=O)CNC.CN.CN1CCNCC1.CNC.CNCc1ccccc1.Cl.N.O=C(O)C1CCN(C(=O)c2ccc(C3=CC4(CCNCC4)Oc4ccccc43)cc2)CC1.OOOOOOOOOOOOO.SSSSSSSSSSSSS.c1ccc(CNCc2ccccc2)cc1.c1ccc2c(c1)CNC2.

What is the InChIKey of CID 159733113?

The InChIKey is ZWMKDROIVXTWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4.C26H28N2O4.C14H15N.C8H15NO2.C8H9N.C8H11N.C7H15N.C6H13N.C6H15N.C5H12N2.C5H11NO2.C5H11N.C4H9NO.C4H9N.C4H11N.2C2H7N.CH5N.ClH.H3N.H2O13.H2S13/c1-2-33-27(32)22-11-17-30(18-12-22)26(31)21-9-7-20(8-10-21)24-19-28(13-15-29-16-14-28)34-25-6-4-3-5-23(24)25;29-24(28-15-9-20(10-16-28)25(30)31)19-7-5-18(6-8-19)22-17-26(11-13-27-14-12-26)32-23-4-2-1-3-21(22)23;1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-2-11-8(10)7-3-5-9-6-4-7;1-2-4-8-6-9-5-7(8)3-1;1-9-7-8-5-3-2-4-6-8;1-2-5-8-6-7-3-4-7;1-5-3-4-6(2)7-5;1-5(2)7-6(3)4;1-7-4-2-6-3-5-7;1-3-8-5(7)4-6-2;1-2-4-6-5-3-1;1-3-6-4-2-5-1;1-2-4-5-3-1;1-4(2)3-5;1-3-2;1-2-3;1-2;;;2*1-3-5-7-9-11-13-12-10-8-6-4-2/h3-10,19,22,29H,2,11-18H2,1H3;1-8,17,20,27H,9-16H2,(H,30,31);1-10,15H,11-12H2;7,9H,2-6H2,1H3;1-4,9H,5-6H2;2-6,9H,7H2,1H3;7-8H,2-6H2,1H3;5-7H,3-4H2,1-2H3;5-7H,1-4H3;6H,2-5H2,1H3;6H,3-4H2,1-2H3;6H,1-5H2;5H,1-4H2;5H,1-4H2;4H,3,5H2,1-2H3;3H,1-2H3;2-3H2,1H3;2H2,1H3;1H;1H3;2*1-2H.

What are the key properties of CID 159733113?

CID 159733113 has a molecular weight of 3138.97 g/mol, XLogP of 25.52, 45 rotatable bonds, 24 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159733113 is sourced from PubChem (CID 159733113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).