CID 158457002

C112H163B2ClLiN18NaO28 — CID 158457002

IUPAC—
SMILESCC(=O)O.CC(=O)O[B-]OC(C)=O.CCOC(=O)CC(CCCN1C(=O)[C@@H](N)C[C@H]1C)c1ccc(OC)nc1.CCOC(=O)C[C@H](CCCN1C(=O)[C@@H](/N=C/B=O)C[C@H]1C)c1ccc(OC)nc1.CCOC(=O)C[C@H](CCCN1C(=O)[C@@H](NCc2ccc3c(n2)NCCC3)C[C@H]1C)c1ccc(OC)nc1.CCOC(C)=O.COc1ccc([C@@H](CCCN2C(=O)[C@@H](NCc3ccc4c(n3)NCCC4)C[C@H]2C)CC(=O)O)cn1.Cl.O.O=Cc1ccc2c(n1)NCCC2.[Li+].[Na+].[OH-]
InChIInChI=1S/C28H39N5O4.C26H35N5O4.C20H28BN3O5.C19H29N3O4.C9H10N2O.C4H6BO4.C4H8O2.C2H4O2.ClH.Li.Na.2H2O/c1-4-37-26(34)16-21(22-10-12-25(36-3)31-17-22)8-6-14-33-19(2)15-24(28(33)35)30-18-23-11-9-20-7-5-13-29-27(20)32-23;1-17-13-22(28-16-21-9-7-18-5-3-11-27-25(18)30-21)26(34)31(17)12-4-6-19(14-24(32)33)20-8-10-23(35-2)29-15-20;1-4-29-19(25)11-15(16-7-8-18(28-3)22-12-16)6-5-9-24-14(2)10-17(20(24)26)23-13-21-27;1-4-26-18(23)11-14(15-7-8-17(25-3)21-12-15)6-5-9-22-13(2)10-16(20)19(22)24;12-6-8-4-3-7-2-1-5-10-9(7)11-8;1-3(6)8-5-9-4(2)7;1-3-6-4(2)5;1-2(3)4;;;;;/h9-12,17,19,21,24,30H,4-8,13-16,18H2,1-3H3,(H,29,32);7-10,15,17,19,22,28H,3-6,11-14,16H2,1-2H3,(H,27,30)(H,32,33);7-8,12-15,17H,4-6,9-11H2,1-3H3;7-8,12-14,16H,4-6,9-11,20H2,1-3H3;3-4,6H,1-2,5H2,(H,10,11);1-2H3;3H2,1-2H3;1H3,(H,3,4);1H;;;2*1H2/q;;;;;-1;;;;2*+1;;/p-1/b;;23-13+;;;;;;;;;;/t19-,21+,24+;17-,19+,22+;14-,15+,17+;13-,14?,16+;;;;;;;;;/m1111........./s1
InChIKeyAPFJONYYCVCPNJ-LAGJSXCPSA-M
MW2296.64 g/mol
LogP5.22
Rot. Bonds47

About CID 158457002

CID 158457002 (PubChem CID 158457002) has the molecular formula C112H163B2ClLiN18NaO28 and a molecular weight of 2296.64 g/mol.

Molecular Properties

Compound NameCID 158457002
PubChem CID158457002
Molecular FormulaC112H163B2ClLiN18NaO28
Molecular Weight2296.64 g/mol
Exact Mass2295.18
IUPAC Name—
SMILESCC(=O)O.CC(=O)O[B-]OC(C)=O.CCOC(=O)CC(CCCN1C(=O)[C@@H](N)C[C@H]1C)c1ccc(OC)nc1.CCOC(=O)C[C@H](CCCN1C(=O)[C@@H](/N=C/B=O)C[C@H]1C)c1ccc(OC)nc1.CCOC(=O)C[C@H](CCCN1C(=O)[C@@H](NCc2ccc3c(n2)NCCC3)C[C@H]1C)c1ccc(OC)nc1.CCOC(C)=O.COc1ccc([C@@H](CCCN2C(=O)[C@@H](NCc3ccc4c(n3)NCCC4)C[C@H]2C)CC(=O)O)cn1.Cl.O.O=Cc1ccc2c(n1)NCCC2.[Li+].[Na+].[OH-]
InChIInChI=1S/C28H39N5O4.C26H35N5O4.C20H28BN3O5.C19H29N3O4.C9H10N2O.C4H6BO4.C4H8O2.C2H4O2.ClH.Li.Na.2H2O/c1-4-37-26(34)16-21(22-10-12-25(36-3)31-17-22)8-6-14-33-19(2)15-24(28(33)35)30-18-23-11-9-20-7-5-13-29-27(20)32-23;1-17-13-22(28-16-21-9-7-18-5-3-11-27-25(18)30-21)26(34)31(17)12-4-6-19(14-24(32)33)20-8-10-23(35-2)29-15-20;1-4-29-19(25)11-15(16-7-8-18(28-3)22-12-16)6-5-9-24-14(2)10-17(20(24)26)23-13-21-27;1-4-26-18(23)11-14(15-7-8-17(25-3)21-12-15)6-5-9-22-13(2)10-16(20)19(22)24;12-6-8-4-3-7-2-1-5-10-9(7)11-8;1-3(6)8-5-9-4(2)7;1-3-6-4(2)5;1-2(3)4;;;;;/h9-12,17,19,21,24,30H,4-8,13-16,18H2,1-3H3,(H,29,32);7-10,15,17,19,22,28H,3-6,11-14,16H2,1-2H3,(H,27,30)(H,32,33);7-8,12-15,17H,4-6,9-11H2,1-3H3;7-8,12-14,16H,4-6,9-11,20H2,1-3H3;3-4,6H,1-2,5H2,(H,10,11);1-2H3;3H2,1-2H3;1H3,(H,3,4);1H;;;2*1H2/q;;;;;-1;;;;2*+1;;/p-1/b;;23-13+;;;;;;;;;;/t19-,21+,24+;17-,19+,22+;14-,15+,17+;13-,14?,16+;;;;;;;;;/m1111........./s1
InChIKeyAPFJONYYCVCPNJ-LAGJSXCPSA-M
XLogP5.22
TPSA634.96 Ų
H-Bond Donors8
H-Bond Acceptors39
Rotatable Bonds47
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002296.64
LogP ≤ 55.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158457002?
The IUPAC name of CID 158457002 (CID 158457002) is not available.
What is the SMILES notation for CID 158457002?
The canonical SMILES for CID 158457002 is CC(=O)O.CC(=O)O[B-]OC(C)=O.CCOC(=O)CC(CCCN1C(=O)[C@@H](N)C[C@H]1C)c1ccc(OC)nc1.CCOC(=O)C[C@H](CCCN1C(=O)[C@@H](/N=C/B=O)C[C@H]1C)c1ccc(OC)nc1.CCOC(=O)C[C@H](CCCN1C(=O)[C@@H](NCc2ccc3c(n2)NCCC3)C[C@H]1C)c1ccc(OC)nc1.CCOC(C)=O.COc1ccc([C@@H](CCCN2C(=O)[C@@H](NCc3ccc4c(n3)NCCC4)C[C@H]2C)CC(=O)O)cn1.Cl.O.O=Cc1ccc2c(n1)NCCC2.[Li+].[Na+].[OH-].
What is the InChIKey of CID 158457002?
The InChIKey is APFJONYYCVCPNJ-LAGJSXCPSA-M. The full InChI is InChI=1S/C28H39N5O4.C26H35N5O4.C20H28BN3O5.C19H29N3O4.C9H10N2O.C4H6BO4.C4H8O2.C2H4O2.ClH.Li.Na.2H2O/c1-4-37-26(34)16-21(22-10-12-25(36-3)31-17-22)8-6-14-33-19(2)15-24(28(33)35)30-18-23-11-9-20-7-5-13-29-27(20)32-23;1-17-13-22(28-16-21-9-7-18-5-3-11-27-25(18)30-21)26(34)31(17)12-4-6-19(14-24(32)33)20-8-10-23(35-2)29-15-20;1-4-29-19(25)11-15(16-7-8-18(28-3)22-12-16)6-5-9-24-14(2)10-17(20(24)26)23-13-21-27;1-4-26-18(23)11-14(15-7-8-17(25-3)21-12-15)6-5-9-22-13(2)10-16(20)19(22)24;12-6-8-4-3-7-2-1-5-10-9(7)11-8;1-3(6)8-5-9-4(2)7;1-3-6-4(2)5;1-2(3)4;;;;;/h9-12,17,19,21,24,30H,4-8,13-16,18H2,1-3H3,(H,29,32);7-10,15,17,19,22,28H,3-6,11-14,16H2,1-2H3,(H,27,30)(H,32,33);7-8,12-15,17H,4-6,9-11H2,1-3H3;7-8,12-14,16H,4-6,9-11,20H2,1-3H3;3-4,6H,1-2,5H2,(H,10,11);1-2H3;3H2,1-2H3;1H3,(H,3,4);1H;;;2*1H2/q;;;;;-1;;;;2*+1;;/p-1/b;;23-13+;;;;;;;;;;/t19-,21+,24+;17-,19+,22+;14-,15+,17+;13-,14?,16+;;;;;;;;;/m1111........./s1.
What are the key properties of CID 158457002?
CID 158457002 has a molecular weight of 2296.64 g/mol, XLogP of 5.22, 47 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158457002 is sourced from PubChem (CID 158457002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).