CID 157309236

C153H225BF4N8O36P — CID 157309236

IUPAC—

SMILESCN[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2CCOCC2)cc1)C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)O[C@H](C)C(=O)OCc1ccccc1.C[B]P=O.C[C@@H](OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](Cc1ccc(C2CCOCC2)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C)C(=O)O.C[C@@H](OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](Cc1ccc(C2CCOCC2)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](Cc1ccc(C2CCOCC2)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1

InChIInChI=1S/C76H110F2N4O17.C39H55FN2O8.C37H57FN2O10.CH3BOP/c1-48(95-67(87)57(43-72(3,4)5)80(17)65(85)62(42-51-27-31-54(32-28-51)56-35-39-93-40-36-56)98-70(90)60(46-76(14,15)78)82(19)71(91)99-74(9,10)11)63(83)79(16)59(45-75(12,13)77)69(89)97-61(41-50-25-29-53(30-26-50)55-33-37-92-38-34-55)64(84)81(18)58(44-73(6,7)8)68(88)96-49(2)66(86)94-47-52-23-21-20-22-24-52;1-26(35(44)48-25-28-12-10-9-11-13-28)49-37(46)32(24-38(2,3)4)42(8)34(43)33(50-36(45)31(41-7)23-39(5,6)40)22-27-14-16-29(17-15-27)30-18-20-47-21-19-30;1-23(31(42)43)48-32(44)27(21-35(2,3)4)39(10)30(41)29(20-24-12-14-25(15-13-24)26-16-18-47-19-17-26)49-33(45)28(22-37(8,9)38)40(11)34(46)50-36(5,6)7;1-2-4-3/h20-32,48-49,55-62H,33-47H2,1-19H3;9-17,26,30-33,41H,18-25H2,1-8H3;12-15,23,26-29H,16-22H2,1-11H3,(H,42,43);1H3/t48-,49-,57+,58+,59+,60+,61-,62-;26-,31+,32+,33-;23-,27+,28+,29-;/m111./s1

InChIKeyRBTJDIFNSKCQOH-JKCVCGBVSA-N

MW2870.28 g/mol

LogP23.89

Rot. Bonds61

About CID 157309236

CID 157309236 (PubChem CID 157309236) has the molecular formula C153H225BF4N8O36P and a molecular weight of 2870.28 g/mol.

Molecular Properties

Compound Name	CID 157309236
PubChem CID	157309236
Molecular Formula	C153H225BF4N8O36P
Molecular Weight	2870.28 g/mol
Exact Mass	2868.58
IUPAC Name	—
SMILES	CN[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2CCOCC2)cc1)C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)O[C@H](C)C(=O)OCc1ccccc1.C[B]P=O.C[C@@H](OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](Cc1ccc(C2CCOCC2)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C)C(=O)O.C[C@@H](OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](Cc1ccc(C2CCOCC2)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](Cc1ccc(C2CCOCC2)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChI	InChI=1S/C76H110F2N4O17.C39H55FN2O8.C37H57FN2O10.CH3BOP/c1-48(95-67(87)57(43-72(3,4)5)80(17)65(85)62(42-51-27-31-54(32-28-51)56-35-39-93-40-36-56)98-70(90)60(46-76(14,15)78)82(19)71(91)99-74(9,10)11)63(83)79(16)59(45-75(12,13)77)69(89)97-61(41-50-25-29-53(30-26-50)55-33-37-92-38-34-55)64(84)81(18)58(44-73(6,7)8)68(88)96-49(2)66(86)94-47-52-23-21-20-22-24-52;1-26(35(44)48-25-28-12-10-9-11-13-28)49-37(46)32(24-38(2,3)4)42(8)34(43)33(50-36(45)31(41-7)23-39(5,6)40)22-27-14-16-29(17-15-27)30-18-20-47-21-19-30;1-23(31(42)43)48-32(44)27(21-35(2,3)4)39(10)30(41)29(20-24-12-14-25(15-13-24)26-16-18-47-19-17-26)49-33(45)28(22-37(8,9)38)40(11)34(46)50-36(5,6)7;1-2-4-3/h20-32,48-49,55-62H,33-47H2,1-19H3;9-17,26,30-33,41H,18-25H2,1-8H3;12-15,23,26-29H,16-22H2,1-11H3,(H,42,43);1H3/t48-,49-,57+,58+,59+,60+,61-,62-;26-,31+,32+,33-;23-,27+,28+,29-;/m111./s1
InChIKey	RBTJDIFNSKCQOH-JKCVCGBVSA-N
XLogP	23.89
TPSA	526.95 Å²
H-Bond Donors	2
H-Bond Acceptors	36
Rotatable Bonds	61
Heavy Atoms	203
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2870.28
LogP ≤ 5	23.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 157309236?

The IUPAC name of CID 157309236 (CID 157309236) is not available.

What is the SMILES notation for CID 157309236?

The canonical SMILES for CID 157309236 is CN[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2CCOCC2)cc1)C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)O[C@H](C)C(=O)OCc1ccccc1.C[B]P=O.C[C@@H](OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](Cc1ccc(C2CCOCC2)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C)C(=O)O.C[C@@H](OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](Cc1ccc(C2CCOCC2)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](Cc1ccc(C2CCOCC2)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of CID 157309236?

The InChIKey is RBTJDIFNSKCQOH-JKCVCGBVSA-N. The full InChI is InChI=1S/C76H110F2N4O17.C39H55FN2O8.C37H57FN2O10.CH3BOP/c1-48(95-67(87)57(43-72(3,4)5)80(17)65(85)62(42-51-27-31-54(32-28-51)56-35-39-93-40-36-56)98-70(90)60(46-76(14,15)78)82(19)71(91)99-74(9,10)11)63(83)79(16)59(45-75(12,13)77)69(89)97-61(41-50-25-29-53(30-26-50)55-33-37-92-38-34-55)64(84)81(18)58(44-73(6,7)8)68(88)96-49(2)66(86)94-47-52-23-21-20-22-24-52;1-26(35(44)48-25-28-12-10-9-11-13-28)49-37(46)32(24-38(2,3)4)42(8)34(43)33(50-36(45)31(41-7)23-39(5,6)40)22-27-14-16-29(17-15-27)30-18-20-47-21-19-30;1-23(31(42)43)48-32(44)27(21-35(2,3)4)39(10)30(41)29(20-24-12-14-25(15-13-24)26-16-18-47-19-17-26)49-33(45)28(22-37(8,9)38)40(11)34(46)50-36(5,6)7;1-2-4-3/h20-32,48-49,55-62H,33-47H2,1-19H3;9-17,26,30-33,41H,18-25H2,1-8H3;12-15,23,26-29H,16-22H2,1-11H3,(H,42,43);1H3/t48-,49-,57+,58+,59+,60+,61-,62-;26-,31+,32+,33-;23-,27+,28+,29-;/m111./s1.

What are the key properties of CID 157309236?

CID 157309236 has a molecular weight of 2870.28 g/mol, XLogP of 23.89, 61 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157309236 is sourced from PubChem (CID 157309236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).