CID 158116134

C246H372BClN5Na2O60 — CID 158116134

About CID 158116134

CID 158116134 (PubChem CID 158116134) has the molecular formula C246H372BClN5Na2O60 and a molecular weight of 4451.90 g/mol.

Molecular Properties

• Compound Name: CID 158116134
• PubChem CID: 158116134
• Molecular Formula: C246H372BClN5Na2O60
• Molecular Weight: 4451.90 g/mol
• Exact Mass: 4448.58
• IUPAC Name: —
• SMILES: C.C.C1CCOC1.CC1=C2C(=O)C(=O)[C@@]3(C)[C@H]([C@H](C)[C@](O)(C[C@@H]1OC(=O)[C@H](C)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3C.CC1=C2[C@@H](C)C(=O)[C@]3(C)[C@@H](OC(=O)OCc4ccccc4)C[C@H]4OC[C@@]4(C)[C@H]3[C@H](C)[C@](O)(C[C@@H]1O)C2(C)C.CC1=C2[C@@H](O)C(=O)[C@@]3(C)[C@H]([C@H](C)[C@](O)(C[C@@H]1O)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3O.CC1=C2[C@@H](O)C(=O)[C@@]3(C)[C@H]([C@H](C)[C@](O)(C[C@@H]1OC(=O)[C@H](C)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3C.CC1=C2[C@@H](O)C(=O)[C@@]3(C)[C@H]([C@H](C)[C@](O)(C[C@@H]1OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3O.COc1cc(C)ccc1C1O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](C)[C@@H]4[C@]5(C)CO[C@@H]5C[C@H](OC(=O)OCc5ccccc5)[C@@]4(C)C(=O)[C@@H](C)C(=C2C)C3(C)C)[C@H](CC(C)C)N1C(=O)OC(C)(C)C.COc1ccc(C2O[C@@H](C(=O)[O-])[C@H](CC(C)C)N2C(=O)OC(C)(C)C)c(C)c1.O=C(Cl)OCc1ccccc1.[B].[H-].[Na+].[Na+]
• InChI: InChI=1S/C52H71NO12.C36H59NO8.C36H57NO8.C34H55NO10.C31H42O7.C22H34O6.C21H31NO6.C8H7ClO2.C4H8O.2CH4.B.2Na.H/c1-28(2)22-35-41(64-44(53(35)46(56)65-48(7,8)9)34-21-20-29(3)23-36(34)59-14)45(55)62-37-25-52(58)32(6)42-50(12)27-61-38(50)24-39(63-47(57)60-26-33-18-16-15-17-19-33)51(42,13)43(54)31(5)40(30(37)4)49(52,10)11;2*1-18(2)14-23(37-31(41)45-32(7,8)9)20(4)30(40)44-24-16-36(42)22(6)28-34(12)17-43-25(34)15-19(3)35(28,13)29(39)27(38)26(21(24)5)33(36,10)11;1-16(2)12-19(35-29(41)45-30(5,6)7)24(37)28(40)44-20-14-34(42)18(4)26-32(10)15-43-22(32)13-21(36)33(26,11)27(39)25(38)23(17(20)3)31(34,8)9;1-17-21(32)14-31(35)19(3)25-29(6)16-37-22(29)13-23(38-27(34)36-15-20-11-9-8-10-12-20)30(25,7)26(33)18(2)24(17)28(31,4)5;1-10-12(23)8-22(27)11(2)17-20(5)9-28-14(20)7-13(24)21(17,6)18(26)16(25)15(10)19(22,3)4;1-12(2)10-16-17(19(23)24)27-18(22(16)20(25)28-21(4,5)6)15-9-8-14(26-7)11-13(15)3;9-8(10)11-6-7-4-2-1-3-5-7;1-2-4-5-3-1;;;;;;/h15-21,23,28,31-32,35,37-39,41-42,44,58H,22,24-27H2,1-14H3;18-20,22-25,27-28,38,42H,14-17H2,1-13H3,(H,37,41);18-20,22-25,28,42H,14-17H2,1-13H3,(H,37,41);16,18-22,24-26,36-38,42H,12-15H2,1-11H3,(H,35,41);8-12,18-19,21-23,25,32,35H,13-16H2,1-7H3;11-14,16-17,23-25,27H,7-9H2,1-6H3;8-9,11-12,16-18H,10H2,1-7H3,(H,23,24);1-5H,6H2;1-4H2;2*1H4;;;;/q;;;;;;;;;;;;2*+1;-1/p-1/t31-,32-,35-,37-,38+,39-,41+,42+,44?,50+,51+,52+;19-,20+,22-,23-,24-,25+,27+,28+,34+,35+,36+;19-,20+,22-,23-,24-,25+,28+,34+,35+,36+;18-,19-,20-,21-,22+,24+,25+,26+,32+,33+,34+;18-,19+,21+,22-,23+,25-,29-,30-,31-;11-,12-,13-,14+,16+,17+,20+,21+,22+;16-,17+,18?;;;;;;;;/m0000100......../s1
• InChIKey: JWVJUHRGMNPRPY-CUIBZNETSA-M
• XLogP: 31.11
• TPSA: 921.00 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 60
• Rotatable Bonds: 37
• Heavy Atoms: 315
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4451.90
LogP ≤ 5	31.11
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	60

Frequently Asked Questions

What is the IUPAC name of CID 158116134?

The IUPAC name of CID 158116134 (CID 158116134) is not available.

What is the SMILES notation for CID 158116134?

The canonical SMILES for CID 158116134 is C.C.C1CCOC1.CC1=C2C(=O)C(=O)[C@@]3(C)[C@H]([C@H](C)[C@](O)(C[C@@H]1OC(=O)[C@H](C)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3C.CC1=C2[C@@H](C)C(=O)[C@]3(C)[C@@H](OC(=O)OCc4ccccc4)C[C@H]4OC[C@@]4(C)[C@H]3[C@H](C)[C@](O)(C[C@@H]1O)C2(C)C.CC1=C2[C@@H](O)C(=O)[C@@]3(C)[C@H]([C@H](C)[C@](O)(C[C@@H]1O)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3O.CC1=C2[C@@H](O)C(=O)[C@@]3(C)[C@H]([C@H](C)[C@](O)(C[C@@H]1OC(=O)[C@H](C)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3C.CC1=C2[C@@H](O)C(=O)[C@@]3(C)[C@H]([C@H](C)[C@](O)(C[C@@H]1OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C2(C)C)[C@]1(C)CO[C@@H]1C[C@@H]3O.COc1cc(C)ccc1C1O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](C)[C@@H]4[C@]5(C)CO[C@@H]5C[C@H](OC(=O)OCc5ccccc5)[C@@]4(C)C(=O)[C@@H](C)C(=C2C)C3(C)C)[C@H](CC(C)C)N1C(=O)OC(C)(C)C.COc1ccc(C2O[C@@H](C(=O)[O-])[C@H](CC(C)C)N2C(=O)OC(C)(C)C)c(C)c1.O=C(Cl)OCc1ccccc1.[B].[H-].[Na+].[Na+].

What is the InChIKey of CID 158116134?

The InChIKey is JWVJUHRGMNPRPY-CUIBZNETSA-M. The full InChI is InChI=1S/C52H71NO12.C36H59NO8.C36H57NO8.C34H55NO10.C31H42O7.C22H34O6.C21H31NO6.C8H7ClO2.C4H8O.2CH4.B.2Na.H/c1-28(2)22-35-41(64-44(53(35)46(56)65-48(7,8)9)34-21-20-29(3)23-36(34)59-14)45(55)62-37-25-52(58)32(6)42-50(12)27-61-38(50)24-39(63-47(57)60-26-33-18-16-15-17-19-33)51(42,13)43(54)31(5)40(30(37)4)49(52,10)11;2*1-18(2)14-23(37-31(41)45-32(7,8)9)20(4)30(40)44-24-16-36(42)22(6)28-34(12)17-43-25(34)15-19(3)35(28,13)29(39)27(38)26(21(24)5)33(36,10)11;1-16(2)12-19(35-29(41)45-30(5,6)7)24(37)28(40)44-20-14-34(42)18(4)26-32(10)15-43-22(32)13-21(36)33(26,11)27(39)25(38)23(17(20)3)31(34,8)9;1-17-21(32)14-31(35)19(3)25-29(6)16-37-22(29)13-23(38-27(34)36-15-20-11-9-8-10-12-20)30(25,7)26(33)18(2)24(17)28(31,4)5;1-10-12(23)8-22(27)11(2)17-20(5)9-28-14(20)7-13(24)21(17,6)18(26)16(25)15(10)19(22,3)4;1-12(2)10-16-17(19(23)24)27-18(22(16)20(25)28-21(4,5)6)15-9-8-14(26-7)11-13(15)3;9-8(10)11-6-7-4-2-1-3-5-7;1-2-4-5-3-1;;;;;;/h15-21,23,28,31-32,35,37-39,41-42,44,58H,22,24-27H2,1-14H3;18-20,22-25,27-28,38,42H,14-17H2,1-13H3,(H,37,41);18-20,22-25,28,42H,14-17H2,1-13H3,(H,37,41);16,18-22,24-26,36-38,42H,12-15H2,1-11H3,(H,35,41);8-12,18-19,21-23,25,32,35H,13-16H2,1-7H3;11-14,16-17,23-25,27H,7-9H2,1-6H3;8-9,11-12,16-18H,10H2,1-7H3,(H,23,24);1-5H,6H2;1-4H2;2*1H4;;;;/q;;;;;;;;;;;;2*+1;-1/p-1/t31-,32-,35-,37-,38+,39-,41+,42+,44?,50+,51+,52+;19-,20+,22-,23-,24-,25+,27+,28+,34+,35+,36+;19-,20+,22-,23-,24-,25+,28+,34+,35+,36+;18-,19-,20-,21-,22+,24+,25+,26+,32+,33+,34+;18-,19+,21+,22-,23+,25-,29-,30-,31-;11-,12-,13-,14+,16+,17+,20+,21+,22+;16-,17+,18?;;;;;;;;/m0000100......../s1.

What are the key properties of CID 158116134?

CID 158116134 has a molecular weight of 4451.90 g/mol, XLogP of 31.11, 37 rotatable bonds, 17 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158116134 is sourced from PubChem (CID 158116134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).