CID 172983261

C115H110B4Cl3N19O41S6 — CID 172983261

IUPAC—

SMILESCC[C@H](O/N=C(\C(=O)CC1C(=O)N2C[C@@](C(=O)O)(N3CCN(NC(=O)C(=O)c4ccc(O)c(O)c4Cl)C3=O)S[C@H]12)c1csc(N)n1)C(=O)O.COc1ccc(COc2ccc(C(=O)C(=O)O)c(Cl)c2OCc2ccc(OC)cc2)cc1.[B]OC(=O)[C@H](CC)O/N=C(\C(=O)CC1C(=O)N2C[C@@](C(=O)O[B])(N3CCN(N)C3=O)S[C@H]12)c1csc(C)n1.[B]OC(=O)[C@H](CC)O/N=C(\C(=O)CC1C(=O)N2C[C@@](C(=O)O[B])(N3CCN(NC(=O)C(=O)c4ccc(OCc5ccc(OC)cc5)c(OCc5ccc(OC)cc5)c4Cl)C3=O)S[C@H]12)c1csc(C)n1

InChIInChI=1S/C44H41B2ClN6O14S2.C27H26ClN7O12S2.C24H21ClO7.C20H22B2N6O8S2/c1-5-32(41(58)65-45)67-50-35(30-21-68-23(2)48-30)31(54)18-29-39(57)51-22-44(42(59)66-46,69-40(29)51)52-16-17-53(43(52)60)49-38(56)36(55)28-14-15-33(63-19-24-6-10-26(61-3)11-7-24)37(34(28)47)64-20-25-8-12-27(62-4)13-9-25;1-2-15(23(42)43)47-32-17(12-8-48-25(29)30-12)14(37)7-11-21(41)33-9-27(24(44)45,49-22(11)33)34-5-6-35(26(34)46)31-20(40)18(38)10-3-4-13(36)19(39)16(10)28;1-29-17-7-3-15(4-8-17)13-31-20-12-11-19(22(26)24(27)28)21(25)23(20)32-14-16-5-9-18(30-2)10-6-16;1-3-13(17(31)34-21)36-25-14(11-7-37-9(2)24-11)12(29)6-10-15(30)26-8-20(18(32)35-22,38-16(10)26)27-4-5-28(23)19(27)33/h6-15,21,29,32,40H,5,16-20,22H2,1-4H3,(H,49,56);3-4,8,11,15,22,36,39H,2,5-7,9H2,1H3,(H2,29,30)(H,31,40)(H,42,43)(H,44,45);3-12H,13-14H2,1-2H3,(H,27,28);7,10,13,16H,3-6,8,23H2,1-2H3/b50-35-;32-17-;;25-14-/t29?,32-,40+,44+;11?,15-,22+,27+;;10?,13-,16+,20+/m00.0/s1

InChIKeyLRWPUPVCKWSLAG-MMHCWFQTSA-N

MW2756.25 g/mol

LogP7.95

Rot. Bonds54

About CID 172983261

CID 172983261 (PubChem CID 172983261) has the molecular formula C115H110B4Cl3N19O41S6 and a molecular weight of 2756.25 g/mol.

Molecular Properties

Compound Name	CID 172983261
PubChem CID	172983261
Molecular Formula	C115H110B4Cl3N19O41S6
Molecular Weight	2756.25 g/mol
Exact Mass	2753.49
IUPAC Name	—
SMILES	CC[C@H](O/N=C(\C(=O)CC1C(=O)N2C[C@@](C(=O)O)(N3CCN(NC(=O)C(=O)c4ccc(O)c(O)c4Cl)C3=O)S[C@H]12)c1csc(N)n1)C(=O)O.COc1ccc(COc2ccc(C(=O)C(=O)O)c(Cl)c2OCc2ccc(OC)cc2)cc1.[B]OC(=O)[C@H](CC)O/N=C(\C(=O)CC1C(=O)N2C[C@@](C(=O)O[B])(N3CCN(N)C3=O)S[C@H]12)c1csc(C)n1.[B]OC(=O)[C@H](CC)O/N=C(\C(=O)CC1C(=O)N2C[C@@](C(=O)O[B])(N3CCN(NC(=O)C(=O)c4ccc(OCc5ccc(OC)cc5)c(OCc5ccc(OC)cc5)c4Cl)C3=O)S[C@H]12)c1csc(C)n1
InChI	InChI=1S/C44H41B2ClN6O14S2.C27H26ClN7O12S2.C24H21ClO7.C20H22B2N6O8S2/c1-5-32(41(58)65-45)67-50-35(30-21-68-23(2)48-30)31(54)18-29-39(57)51-22-44(42(59)66-46,69-40(29)51)52-16-17-53(43(52)60)49-38(56)36(55)28-14-15-33(63-19-24-6-10-26(61-3)11-7-24)37(34(28)47)64-20-25-8-12-27(62-4)13-9-25;1-2-15(23(42)43)47-32-17(12-8-48-25(29)30-12)14(37)7-11-21(41)33-9-27(24(44)45,49-22(11)33)34-5-6-35(26(34)46)31-20(40)18(38)10-3-4-13(36)19(39)16(10)28;1-29-17-7-3-15(4-8-17)13-31-20-12-11-19(22(26)24(27)28)21(25)23(20)32-14-16-5-9-18(30-2)10-6-16;1-3-13(17(31)34-21)36-25-14(11-7-37-9(2)24-11)12(29)6-10-15(30)26-8-20(18(32)35-22,38-16(10)26)27-4-5-28(23)19(27)33/h6-15,21,29,32,40H,5,16-20,22H2,1-4H3,(H,49,56);3-4,8,11,15,22,36,39H,2,5-7,9H2,1H3,(H2,29,30)(H,31,40)(H,42,43)(H,44,45);3-12H,13-14H2,1-2H3,(H,27,28);7,10,13,16H,3-6,8,23H2,1-2H3/b50-35-;32-17-;;25-14-/t29?,32-,40+,44+;11?,15-,22+,27+;;10?,13-,16+,20+/m00.0/s1
InChIKey	LRWPUPVCKWSLAG-MMHCWFQTSA-N
XLogP	7.95
TPSA	779.08 Å²
H-Bond Donors	9
H-Bond Acceptors	52
Rotatable Bonds	54
Heavy Atoms	188
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2756.25
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	9
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': 'diketo_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 172983261?

The IUPAC name of CID 172983261 (CID 172983261) is not available.

What is the SMILES notation for CID 172983261?

The canonical SMILES for CID 172983261 is CC[C@H](O/N=C(\C(=O)CC1C(=O)N2C[C@@](C(=O)O)(N3CCN(NC(=O)C(=O)c4ccc(O)c(O)c4Cl)C3=O)S[C@H]12)c1csc(N)n1)C(=O)O.COc1ccc(COc2ccc(C(=O)C(=O)O)c(Cl)c2OCc2ccc(OC)cc2)cc1.[B]OC(=O)[C@H](CC)O/N=C(\C(=O)CC1C(=O)N2C[C@@](C(=O)O[B])(N3CCN(N)C3=O)S[C@H]12)c1csc(C)n1.[B]OC(=O)[C@H](CC)O/N=C(\C(=O)CC1C(=O)N2C[C@@](C(=O)O[B])(N3CCN(NC(=O)C(=O)c4ccc(OCc5ccc(OC)cc5)c(OCc5ccc(OC)cc5)c4Cl)C3=O)S[C@H]12)c1csc(C)n1.

What is the InChIKey of CID 172983261?

The InChIKey is LRWPUPVCKWSLAG-MMHCWFQTSA-N. The full InChI is InChI=1S/C44H41B2ClN6O14S2.C27H26ClN7O12S2.C24H21ClO7.C20H22B2N6O8S2/c1-5-32(41(58)65-45)67-50-35(30-21-68-23(2)48-30)31(54)18-29-39(57)51-22-44(42(59)66-46,69-40(29)51)52-16-17-53(43(52)60)49-38(56)36(55)28-14-15-33(63-19-24-6-10-26(61-3)11-7-24)37(34(28)47)64-20-25-8-12-27(62-4)13-9-25;1-2-15(23(42)43)47-32-17(12-8-48-25(29)30-12)14(37)7-11-21(41)33-9-27(24(44)45,49-22(11)33)34-5-6-35(26(34)46)31-20(40)18(38)10-3-4-13(36)19(39)16(10)28;1-29-17-7-3-15(4-8-17)13-31-20-12-11-19(22(26)24(27)28)21(25)23(20)32-14-16-5-9-18(30-2)10-6-16;1-3-13(17(31)34-21)36-25-14(11-7-37-9(2)24-11)12(29)6-10-15(30)26-8-20(18(32)35-22,38-16(10)26)27-4-5-28(23)19(27)33/h6-15,21,29,32,40H,5,16-20,22H2,1-4H3,(H,49,56);3-4,8,11,15,22,36,39H,2,5-7,9H2,1H3,(H2,29,30)(H,31,40)(H,42,43)(H,44,45);3-12H,13-14H2,1-2H3,(H,27,28);7,10,13,16H,3-6,8,23H2,1-2H3/b50-35-;32-17-;;25-14-/t29?,32-,40+,44+;11?,15-,22+,27+;;10?,13-,16+,20+/m00.0/s1.

What are the key properties of CID 172983261?

CID 172983261 has a molecular weight of 2756.25 g/mol, XLogP of 7.95, 54 rotatable bonds, 9 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for CID 172983261 is sourced from PubChem (CID 172983261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).