CID 172955260

C128H139B2Cl3N20O41S6 — CID 172955260

IUPAC—

SMILESCC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C[C@@](C(=O)O)(N3CCN(NC(=O)CCC(=O)c4ccc(O)c(O)c4Cl)C3=O)S[C@H]12)c1csc(N)n1)C(=O)O.COc1ccc(COc2ccc(C(=O)NCC(=O)O)c(Cl)c2OCc2ccc(OC)cc2)cc1.[B]OC(=O)[C@@]1(N2CCN(N)C2=O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(C)n3)[C@H]2S1.[B]OC(=O)[C@@]1(N2CCN(NC(=O)CCC(=O)c3ccc(OCc4ccc(OC)cc4)c(OCc4ccc(OC)cc4)c3Cl)C2=O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(C)n3)[C@H]2S1

InChIInChI=1S/C50H54BClN6O14S2.C29H30ClN7O12S2.C25H24ClNO7.C24H31BN6O8S2/c1-28-53-35(26-73-28)41(55-72-49(5,6)45(63)70-48(2,3)4)37(60)23-34-43(62)56-27-50(46(64)71-51,74-44(34)56)57-21-22-58(47(57)65)54-39(61)20-18-36(59)33-17-19-38(68-24-29-9-13-31(66-7)14-10-29)42(40(33)52)69-25-30-11-15-32(67-8)16-12-30;1-28(2,24(44)45)49-34-20(14-10-50-26(31)32-14)17(40)9-13-22(43)35-11-29(25(46)47,51-23(13)35)36-7-8-37(27(36)48)33-18(41)6-5-15(38)12-3-4-16(39)21(42)19(12)30;1-31-18-7-3-16(4-8-18)14-33-21-12-11-20(25(30)27-13-22(28)29)23(26)24(21)34-15-17-5-9-19(32-2)10-6-17;1-12-27-14(10-40-12)16(28-39-23(5,6)19(34)37-22(2,3)4)15(32)9-13-17(33)29-11-24(20(35)38-25,41-18(13)29)30-7-8-31(26)21(30)36/h9-17,19,26,34,44H,18,20-25,27H2,1-8H3,(H,54,61);3-4,10,13,23,39,42H,5-9,11H2,1-2H3,(H2,31,32)(H,33,41)(H,44,45)(H,46,47);3-12H,13-15H2,1-2H3,(H,27,30)(H,28,29);10,13,18H,7-9,11,26H2,1-6H3/b55-41-;34-20-;;28-16-/t34-,44-,50-;13-,23-,29-;;13-,18-,24-/m11.1/s1

InChIKeyOPBKQPSWMDFLML-OHYCWEJPSA-N

MW2934.00 g/mol

LogP12.49

Rot. Bonds56

About CID 172955260

CID 172955260 (PubChem CID 172955260) has the molecular formula C128H139B2Cl3N20O41S6 and a molecular weight of 2934.00 g/mol.

Molecular Properties

Compound Name	CID 172955260
PubChem CID	172955260
Molecular Formula	C128H139B2Cl3N20O41S6
Molecular Weight	2934.00 g/mol
Exact Mass	2930.70
IUPAC Name	—
SMILES	CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C[C@@](C(=O)O)(N3CCN(NC(=O)CCC(=O)c4ccc(O)c(O)c4Cl)C3=O)S[C@H]12)c1csc(N)n1)C(=O)O.COc1ccc(COc2ccc(C(=O)NCC(=O)O)c(Cl)c2OCc2ccc(OC)cc2)cc1.[B]OC(=O)[C@@]1(N2CCN(N)C2=O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(C)n3)[C@H]2S1.[B]OC(=O)[C@@]1(N2CCN(NC(=O)CCC(=O)c3ccc(OCc4ccc(OC)cc4)c(OCc4ccc(OC)cc4)c3Cl)C2=O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(C)n3)[C@H]2S1
InChI	InChI=1S/C50H54BClN6O14S2.C29H30ClN7O12S2.C25H24ClNO7.C24H31BN6O8S2/c1-28-53-35(26-73-28)41(55-72-49(5,6)45(63)70-48(2,3)4)37(60)23-34-43(62)56-27-50(46(64)71-51,74-44(34)56)57-21-22-58(47(57)65)54-39(61)20-18-36(59)33-17-19-38(68-24-29-9-13-31(66-7)14-10-29)42(40(33)52)69-25-30-11-15-32(67-8)16-12-30;1-28(2,24(44)45)49-34-20(14-10-50-26(31)32-14)17(40)9-13-22(43)35-11-29(25(46)47,51-23(13)35)36-7-8-37(27(36)48)33-18(41)6-5-15(38)12-3-4-16(39)21(42)19(12)30;1-31-18-7-3-16(4-8-18)14-33-21-12-11-20(25(30)27-13-22(28)29)23(26)24(21)34-15-17-5-9-19(32-2)10-6-17;1-12-27-14(10-40-12)16(28-39-23(5,6)19(34)37-22(2,3)4)15(32)9-13-17(33)29-11-24(20(35)38-25,41-18(13)29)30-7-8-31(26)21(30)36/h9-17,19,26,34,44H,18,20-25,27H2,1-8H3,(H,54,61);3-4,10,13,23,39,42H,5-9,11H2,1-2H3,(H2,31,32)(H,33,41)(H,44,45)(H,46,47);3-12H,13-15H2,1-2H3,(H,27,30)(H,28,29);10,13,18H,7-9,11,26H2,1-6H3/b55-41-;34-20-;;28-16-/t34-,44-,50-;13-,23-,29-;;13-,18-,24-/m11.1/s1
InChIKey	OPBKQPSWMDFLML-OHYCWEJPSA-N
XLogP	12.49
TPSA	791.11 Å²
H-Bond Donors	10
H-Bond Acceptors	52
Rotatable Bonds	56
Heavy Atoms	200
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2934.00
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 172955260?

The IUPAC name of CID 172955260 (CID 172955260) is not available.

What is the SMILES notation for CID 172955260?

The canonical SMILES for CID 172955260 is CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C[C@@](C(=O)O)(N3CCN(NC(=O)CCC(=O)c4ccc(O)c(O)c4Cl)C3=O)S[C@H]12)c1csc(N)n1)C(=O)O.COc1ccc(COc2ccc(C(=O)NCC(=O)O)c(Cl)c2OCc2ccc(OC)cc2)cc1.[B]OC(=O)[C@@]1(N2CCN(N)C2=O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(C)n3)[C@H]2S1.[B]OC(=O)[C@@]1(N2CCN(NC(=O)CCC(=O)c3ccc(OCc4ccc(OC)cc4)c(OCc4ccc(OC)cc4)c3Cl)C2=O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(C)n3)[C@H]2S1.

What is the InChIKey of CID 172955260?

The InChIKey is OPBKQPSWMDFLML-OHYCWEJPSA-N. The full InChI is InChI=1S/C50H54BClN6O14S2.C29H30ClN7O12S2.C25H24ClNO7.C24H31BN6O8S2/c1-28-53-35(26-73-28)41(55-72-49(5,6)45(63)70-48(2,3)4)37(60)23-34-43(62)56-27-50(46(64)71-51,74-44(34)56)57-21-22-58(47(57)65)54-39(61)20-18-36(59)33-17-19-38(68-24-29-9-13-31(66-7)14-10-29)42(40(33)52)69-25-30-11-15-32(67-8)16-12-30;1-28(2,24(44)45)49-34-20(14-10-50-26(31)32-14)17(40)9-13-22(43)35-11-29(25(46)47,51-23(13)35)36-7-8-37(27(36)48)33-18(41)6-5-15(38)12-3-4-16(39)21(42)19(12)30;1-31-18-7-3-16(4-8-18)14-33-21-12-11-20(25(30)27-13-22(28)29)23(26)24(21)34-15-17-5-9-19(32-2)10-6-17;1-12-27-14(10-40-12)16(28-39-23(5,6)19(34)37-22(2,3)4)15(32)9-13-17(33)29-11-24(20(35)38-25,41-18(13)29)30-7-8-31(26)21(30)36/h9-17,19,26,34,44H,18,20-25,27H2,1-8H3,(H,54,61);3-4,10,13,23,39,42H,5-9,11H2,1-2H3,(H2,31,32)(H,33,41)(H,44,45)(H,46,47);3-12H,13-15H2,1-2H3,(H,27,30)(H,28,29);10,13,18H,7-9,11,26H2,1-6H3/b55-41-;34-20-;;28-16-/t34-,44-,50-;13-,23-,29-;;13-,18-,24-/m11.1/s1.

What are the key properties of CID 172955260?

CID 172955260 has a molecular weight of 2934.00 g/mol, XLogP of 12.49, 56 rotatable bonds, 10 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for CID 172955260 is sourced from PubChem (CID 172955260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).