CID 158807310

C211H268B2Cl4N18NaO39 — CID 158807310

IUPAC—
SMILESC.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)Nc1ccc(B(O)O)cc1.CCOC(=O)[C@H]1CCCN(C(=O)c2ccccc2C)C1c1ccc(NC2CCCC2)cc1.CCOC(=O)[C@H]1CCCN(C(=O)c2ccccc2C)[C@H]1c1ccc(N)cc1.CCOC(=O)[C@H]1CCCN(C(=O)c2ccccc2C)[C@H]1c1ccc(NC(=O)OC(C)(C)C)cc1.CCOC(=O)[C@H]1CCCN[C@H]1c1ccc(NC(=O)OC(C)(C)C)cc1.CCOC(=O)[C@H]1CCCN[C@H]1c1ccc(NC(=O)OC(C)(C)C)cc1.CCOC(=O)c1cccnc1-c1ccc(NC(=O)OC(C)(C)C)cc1.CCOC(=O)c1cccnc1Cl.Cc1ccc(N)cc1Cl.Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccccc3C)C2c2ccc(NC3CCCC3)cc2)cc1Cl.Cc1ccccc1C(=O)Cl.O=C1CCCC1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C32H36ClN3O2.C27H34N2O5.C27H34N2O3.C22H26N2O3.2C19H28N2O4.C19H22N2O4.C11H16BNO4.C8H8ClNO2.C8H7ClO.C7H8ClN.C5H8O.C4H6O4.C2H3BO2.CH4.Na/c1-21-8-3-6-11-27(21)32(38)36-19-7-12-28(31(37)35-26-16-13-22(2)29(33)20-26)30(36)23-14-17-25(18-15-23)34-24-9-4-5-10-24;1-6-33-25(31)22-12-9-17-29(24(30)21-11-8-7-10-18(21)2)23(22)19-13-15-20(16-14-19)28-26(32)34-27(3,4)5;1-3-32-27(31)24-13-8-18-29(26(30)23-12-7-4-9-19(23)2)25(24)20-14-16-22(17-15-20)28-21-10-5-6-11-21;1-3-27-22(26)19-9-6-14-24(20(19)16-10-12-17(23)13-11-16)21(25)18-8-5-4-7-15(18)2;3*1-5-24-17(22)15-7-6-12-20-16(15)13-8-10-14(11-9-13)21-18(23)25-19(2,3)4;1-11(2,3)17-10(14)13-9-6-4-8(5-7-9)12(15)16;1-2-12-8(11)6-4-3-5-10-7(6)9;1-6-4-2-3-5-7(6)8(9)10;1-5-2-3-6(9)4-7(5)8;6-5-3-1-2-4-5;1-3(5)7-8-4(2)6;1-2(4)5-3;;/h3,6,8,11,13-18,20,24,28,30,34H,4-5,7,9-10,12,19H2,1-2H3,(H,35,37);7-8,10-11,13-16,22-23H,6,9,12,17H2,1-5H3,(H,28,32);4,7,9,12,14-17,21,24-25,28H,3,5-6,8,10-11,13,18H2,1-2H3;4-5,7-8,10-13,19-20H,3,6,9,14,23H2,1-2H3;2*8-11,15-16,20H,5-7,12H2,1-4H3,(H,21,23);6-12H,5H2,1-4H3,(H,21,23);4-7,15-16H,1-3H3,(H,13,14);3-5H,2H2,1H3;2-5H,1H3;2-4H,9H2,1H3;1-4H2;1-2H3;1H3;1H4;/q;;;;;;;;;;;;;-1;;+1/t28-,30?;22-,23-;24-,25?;19-,20-;2*15-,16-;;;;;;;;;;/m000000........../s1
InChIKeyLMSNHAGGCYMVOU-NKPUZLNASA-N
MW3866.98 g/mol
LogP39.49
Rot. Bonds38

About CID 158807310

CID 158807310 (PubChem CID 158807310) has the molecular formula C211H268B2Cl4N18NaO39 and a molecular weight of 3866.98 g/mol.

Molecular Properties

Compound NameCID 158807310
PubChem CID158807310
Molecular FormulaC211H268B2Cl4N18NaO39
Molecular Weight3866.98 g/mol
Exact Mass3862.84
IUPAC Name—
SMILESC.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)Nc1ccc(B(O)O)cc1.CCOC(=O)[C@H]1CCCN(C(=O)c2ccccc2C)C1c1ccc(NC2CCCC2)cc1.CCOC(=O)[C@H]1CCCN(C(=O)c2ccccc2C)[C@H]1c1ccc(N)cc1.CCOC(=O)[C@H]1CCCN(C(=O)c2ccccc2C)[C@H]1c1ccc(NC(=O)OC(C)(C)C)cc1.CCOC(=O)[C@H]1CCCN[C@H]1c1ccc(NC(=O)OC(C)(C)C)cc1.CCOC(=O)[C@H]1CCCN[C@H]1c1ccc(NC(=O)OC(C)(C)C)cc1.CCOC(=O)c1cccnc1-c1ccc(NC(=O)OC(C)(C)C)cc1.CCOC(=O)c1cccnc1Cl.Cc1ccc(N)cc1Cl.Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccccc3C)C2c2ccc(NC3CCCC3)cc2)cc1Cl.Cc1ccccc1C(=O)Cl.O=C1CCCC1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C32H36ClN3O2.C27H34N2O5.C27H34N2O3.C22H26N2O3.2C19H28N2O4.C19H22N2O4.C11H16BNO4.C8H8ClNO2.C8H7ClO.C7H8ClN.C5H8O.C4H6O4.C2H3BO2.CH4.Na/c1-21-8-3-6-11-27(21)32(38)36-19-7-12-28(31(37)35-26-16-13-22(2)29(33)20-26)30(36)23-14-17-25(18-15-23)34-24-9-4-5-10-24;1-6-33-25(31)22-12-9-17-29(24(30)21-11-8-7-10-18(21)2)23(22)19-13-15-20(16-14-19)28-26(32)34-27(3,4)5;1-3-32-27(31)24-13-8-18-29(26(30)23-12-7-4-9-19(23)2)25(24)20-14-16-22(17-15-20)28-21-10-5-6-11-21;1-3-27-22(26)19-9-6-14-24(20(19)16-10-12-17(23)13-11-16)21(25)18-8-5-4-7-15(18)2;3*1-5-24-17(22)15-7-6-12-20-16(15)13-8-10-14(11-9-13)21-18(23)25-19(2,3)4;1-11(2,3)17-10(14)13-9-6-4-8(5-7-9)12(15)16;1-2-12-8(11)6-4-3-5-10-7(6)9;1-6-4-2-3-5-7(6)8(9)10;1-5-2-3-6(9)4-7(5)8;6-5-3-1-2-4-5;1-3(5)7-8-4(2)6;1-2(4)5-3;;/h3,6,8,11,13-18,20,24,28,30,34H,4-5,7,9-10,12,19H2,1-2H3,(H,35,37);7-8,10-11,13-16,22-23H,6,9,12,17H2,1-5H3,(H,28,32);4,7,9,12,14-17,21,24-25,28H,3,5-6,8,10-11,13,18H2,1-2H3;4-5,7-8,10-13,19-20H,3,6,9,14,23H2,1-2H3;2*8-11,15-16,20H,5-7,12H2,1-4H3,(H,21,23);6-12H,5H2,1-4H3,(H,21,23);4-7,15-16H,1-3H3,(H,13,14);3-5H,2H2,1H3;2-5H,1H3;2-4H,9H2,1H3;1-4H2;1-2H3;1H3;1H4;/q;;;;;;;;;;;;;-1;;+1/t28-,30?;22-,23-;24-,25?;19-,20-;2*15-,16-;;;;;;;;;;/m000000........../s1
InChIKeyLMSNHAGGCYMVOU-NKPUZLNASA-N
XLogP39.49
TPSA765.53 Ų
H-Bond Donors14
H-Bond Acceptors47
Rotatable Bonds38
Heavy Atoms275
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003866.98
LogP ≤ 539.49
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1047

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Frequently Asked Questions

What is the IUPAC name of CID 158807310?
The IUPAC name of CID 158807310 (CID 158807310) is not available.
What is the SMILES notation for CID 158807310?
The canonical SMILES for CID 158807310 is C.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)Nc1ccc(B(O)O)cc1.CCOC(=O)[C@H]1CCCN(C(=O)c2ccccc2C)C1c1ccc(NC2CCCC2)cc1.CCOC(=O)[C@H]1CCCN(C(=O)c2ccccc2C)[C@H]1c1ccc(N)cc1.CCOC(=O)[C@H]1CCCN(C(=O)c2ccccc2C)[C@H]1c1ccc(NC(=O)OC(C)(C)C)cc1.CCOC(=O)[C@H]1CCCN[C@H]1c1ccc(NC(=O)OC(C)(C)C)cc1.CCOC(=O)[C@H]1CCCN[C@H]1c1ccc(NC(=O)OC(C)(C)C)cc1.CCOC(=O)c1cccnc1-c1ccc(NC(=O)OC(C)(C)C)cc1.CCOC(=O)c1cccnc1Cl.Cc1ccc(N)cc1Cl.Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccccc3C)C2c2ccc(NC3CCCC3)cc2)cc1Cl.Cc1ccccc1C(=O)Cl.O=C1CCCC1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 158807310?
The InChIKey is LMSNHAGGCYMVOU-NKPUZLNASA-N. The full InChI is InChI=1S/C32H36ClN3O2.C27H34N2O5.C27H34N2O3.C22H26N2O3.2C19H28N2O4.C19H22N2O4.C11H16BNO4.C8H8ClNO2.C8H7ClO.C7H8ClN.C5H8O.C4H6O4.C2H3BO2.CH4.Na/c1-21-8-3-6-11-27(21)32(38)36-19-7-12-28(31(37)35-26-16-13-22(2)29(33)20-26)30(36)23-14-17-25(18-15-23)34-24-9-4-5-10-24;1-6-33-25(31)22-12-9-17-29(24(30)21-11-8-7-10-18(21)2)23(22)19-13-15-20(16-14-19)28-26(32)34-27(3,4)5;1-3-32-27(31)24-13-8-18-29(26(30)23-12-7-4-9-19(23)2)25(24)20-14-16-22(17-15-20)28-21-10-5-6-11-21;1-3-27-22(26)19-9-6-14-24(20(19)16-10-12-17(23)13-11-16)21(25)18-8-5-4-7-15(18)2;3*1-5-24-17(22)15-7-6-12-20-16(15)13-8-10-14(11-9-13)21-18(23)25-19(2,3)4;1-11(2,3)17-10(14)13-9-6-4-8(5-7-9)12(15)16;1-2-12-8(11)6-4-3-5-10-7(6)9;1-6-4-2-3-5-7(6)8(9)10;1-5-2-3-6(9)4-7(5)8;6-5-3-1-2-4-5;1-3(5)7-8-4(2)6;1-2(4)5-3;;/h3,6,8,11,13-18,20,24,28,30,34H,4-5,7,9-10,12,19H2,1-2H3,(H,35,37);7-8,10-11,13-16,22-23H,6,9,12,17H2,1-5H3,(H,28,32);4,7,9,12,14-17,21,24-25,28H,3,5-6,8,10-11,13,18H2,1-2H3;4-5,7-8,10-13,19-20H,3,6,9,14,23H2,1-2H3;2*8-11,15-16,20H,5-7,12H2,1-4H3,(H,21,23);6-12H,5H2,1-4H3,(H,21,23);4-7,15-16H,1-3H3,(H,13,14);3-5H,2H2,1H3;2-5H,1H3;2-4H,9H2,1H3;1-4H2;1-2H3;1H3;1H4;/q;;;;;;;;;;;;;-1;;+1/t28-,30?;22-,23-;24-,25?;19-,20-;2*15-,16-;;;;;;;;;;/m000000........../s1.
What are the key properties of CID 158807310?
CID 158807310 has a molecular weight of 3866.98 g/mol, XLogP of 39.49, 38 rotatable bonds, 14 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158807310 is sourced from PubChem (CID 158807310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).