CID 159534077

About CID 159534077

CID 159534077 (PubChem CID 159534077) has the molecular formula C97H153B2N5O47PS2 and a molecular weight of 2258.01 g/mol.

Molecular Properties

Compound Name	CID 159534077
PubChem CID	159534077
Molecular Formula	C97H153B2N5O47PS2
Molecular Weight	2258.01 g/mol
Exact Mass	2256.91
IUPAC Name	—
SMILES	C.CC[C@H](C)C1O[C@H](O[C@H]2C([C@H]3COC(C)(C)O3)O[C@@](OCCSCN(Cc3ccccc3)C(=O)OCc3ccccc3)(C(=O)OC)C[C@H]2C)C(OC(C)=O)[C@@H](O[C@H]2O[C@@H]([C@@H](C)CC)CC(C)C2O[C@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]2N=[N+]=[N-])[C@@H]1P[B]B=O.C[C@@H]1C(O)[C@H](O)C(CO)O[C@@H]1OC1C(O)[C@H](O)[C@H]([C@@H](O)CO)O[C@@H]1O[C@@H]1C(O)[C@@H](O[C@H]2C([C@H](O)CO)O[C@@](OCCSCN)(C(=O)O)C[C@H]2O)OC([C@@H](O)CO)[C@H]1O
InChI	InChI=1S/C64H92B2N4O23PS.C32H57NO24S.CH4/c1-14-35(3)45-28-37(5)51(90-58-48(68-69-67)54(84-41(9)73)52(83-40(8)72)46(87-58)32-79-39(7)71)59(86-45)91-55-56(85-42(10)74)60(89-50(36(4)15-2)57(55)94-66-65-77)88-49-38(6)29-64(61(75)78-13,93-53(49)47-33-82-63(11,12)92-47)81-26-27-95-34-70(30-43-22-18-16-19-23-43)62(76)80-31-44-24-20-17-21-25-44;1-10-16(42)17(43)15(8-37)51-28(10)56-27-19(45)18(44)22(12(39)5-34)53-30(27)55-26-20(46)23(13(40)6-35)52-29(21(26)47)54-24-11(38)4-32(31(48)49,50-2-3-58-9-33)57-25(24)14(41)7-36;/h16-25,35-38,45-60,94H,14-15,26-34H2,1-13H3;10-30,34-47H,2-9,33H2,1H3,(H,48,49);1H4/t35-,36-,37?,38+,45+,46?,47+,48+,49+,50?,51?,52+,53?,54?,55+,56?,57+,58+,59+,60-,64+;10-,11-,12+,13+,14-,15?,16?,17-,18+,19?,20-,21?,22+,23?,24-,25?,26+,27?,28-,29-,30-,32-;/m01./s1
InChIKey	NMDZVAORZVHDOV-CWQCQGHLSA-N
XLogP	-0.50
TPSA	739.55 Å²
H-Bond Donors	16
H-Bond Acceptors	50
Rotatable Bonds	50
Heavy Atoms	154
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2258.01
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159534077?

The IUPAC name of CID 159534077 (CID 159534077) is not available.

What is the SMILES notation for CID 159534077?

The canonical SMILES for CID 159534077 is C.CC[C@H](C)C1O[C@H](O[C@H]2C([C@H]3COC(C)(C)O3)O[C@@](OCCSCN(Cc3ccccc3)C(=O)OCc3ccccc3)(C(=O)OC)C[C@H]2C)C(OC(C)=O)[C@@H](O[C@H]2O[C@@H]([C@@H](C)CC)CC(C)C2O[C@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]2N=[N+]=[N-])[C@@H]1P[B]B=O.C[C@@H]1C(O)[C@H](O)C(CO)O[C@@H]1OC1C(O)[C@H](O)[C@H]([C@@H](O)CO)O[C@@H]1O[C@@H]1C(O)[C@@H](O[C@H]2C([C@H](O)CO)O[C@@](OCCSCN)(C(=O)O)C[C@H]2O)OC([C@@H](O)CO)[C@H]1O.

What is the InChIKey of CID 159534077?

The InChIKey is NMDZVAORZVHDOV-CWQCQGHLSA-N. The full InChI is InChI=1S/C64H92B2N4O23PS.C32H57NO24S.CH4/c1-14-35(3)45-28-37(5)51(90-58-48(68-69-67)54(84-41(9)73)52(83-40(8)72)46(87-58)32-79-39(7)71)59(86-45)91-55-56(85-42(10)74)60(89-50(36(4)15-2)57(55)94-66-65-77)88-49-38(6)29-64(61(75)78-13,93-53(49)47-33-82-63(11,12)92-47)81-26-27-95-34-70(30-43-22-18-16-19-23-43)62(76)80-31-44-24-20-17-21-25-44;1-10-16(42)17(43)15(8-37)51-28(10)56-27-19(45)18(44)22(12(39)5-34)53-30(27)55-26-20(46)23(13(40)6-35)52-29(21(26)47)54-24-11(38)4-32(31(48)49,50-2-3-58-9-33)57-25(24)14(41)7-36;/h16-25,35-38,45-60,94H,14-15,26-34H2,1-13H3;10-30,34-47H,2-9,33H2,1H3,(H,48,49);1H4/t35-,36-,37?,38+,45+,46?,47+,48+,49+,50?,51?,52+,53?,54?,55+,56?,57+,58+,59+,60-,64+;10-,11-,12+,13+,14-,15?,16?,17-,18+,19?,20-,21?,22+,23?,24-,25?,26+,27?,28-,29-,30-,32-;/m01./s1.

What are the key properties of CID 159534077?

CID 159534077 has a molecular weight of 2258.01 g/mol, XLogP of -0.50, 50 rotatable bonds, 16 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159534077 is sourced from PubChem (CID 159534077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).