CID 161190469

C192H332BN21NaO39 — CID 161190469

IUPAC—
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](C(C)(C)C=O)N(C)C(=O)[C@@H](C)CC(=O)[C@H](CC)NC1=O.C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](C(C)(C)CO)N(C)C(=O)[C@@H](C)CC(=O)[C@H](CC)NC1=O.C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](C(C)(C)CO)N(C)C(=O)[C@@H](C)CC(=O)[C@H](CC)NC1=O.[B].[H-].[Na+]
InChIInChI=1S/2C64H111N7O13.C64H109N7O13.B.Na.H/c3*1-23-25-26-40(13)55(77)53-58(79)66-46(24-2)49(73)31-42(15)60(81)71(22)56(64(17,18)34-72)52(76)33-45(38(9)10)63(84)69(20)47(28-36(5)6)50(74)30-41(14)57(78)65-43(16)61(82)68(19)48(29-37(7)8)51(75)32-44(27-35(3)4)62(83)70(21)54(39(11)12)59(80)67-53;;;/h2*23,25,35-48,53-56,72,77H,24,26-34H2,1-22H3,(H,65,78)(H,66,79)(H,67,80);23,25,34-48,53-56,77H,24,26-33H2,1-22H3,(H,65,78)(H,66,79)(H,67,80);;;/q;;;;+1;-1/b3*25-23+;;;/t3*40-,41-,42+,43-,44-,45+,46+,47+,48+,53+,54+,55-,56-;;;/m111.../s1
InChIKeyUMXWSFIMZHKQFO-GVWZVPANSA-N
MW3592.68 g/mol
LogP14.84
Rot. Bonds45

About CID 161190469

CID 161190469 (PubChem CID 161190469) has the molecular formula C192H332BN21NaO39 and a molecular weight of 3592.68 g/mol.

Molecular Properties

Compound NameCID 161190469
PubChem CID161190469
Molecular FormulaC192H332BN21NaO39
Molecular Weight3592.68 g/mol
Exact Mass3590.46
IUPAC Name—
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](C(C)(C)C=O)N(C)C(=O)[C@@H](C)CC(=O)[C@H](CC)NC1=O.C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](C(C)(C)CO)N(C)C(=O)[C@@H](C)CC(=O)[C@H](CC)NC1=O.C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](C(C)(C)CO)N(C)C(=O)[C@@H](C)CC(=O)[C@H](CC)NC1=O.[B].[H-].[Na+]
InChIInChI=1S/2C64H111N7O13.C64H109N7O13.B.Na.H/c3*1-23-25-26-40(13)55(77)53-58(79)66-46(24-2)49(73)31-42(15)60(81)71(22)56(64(17,18)34-72)52(76)33-45(38(9)10)63(84)69(20)47(28-36(5)6)50(74)30-41(14)57(78)65-43(16)61(82)68(19)48(29-37(7)8)51(75)32-44(27-35(3)4)62(83)70(21)54(39(11)12)59(80)67-53;;;/h2*23,25,35-48,53-56,72,77H,24,26-34H2,1-22H3,(H,65,78)(H,66,79)(H,67,80);23,25,34-48,53-56,77H,24,26-33H2,1-22H3,(H,65,78)(H,66,79)(H,67,80);;;/q;;;;+1;-1/b3*25-23+;;;/t3*40-,41-,42+,43-,44-,45+,46+,47+,48+,53+,54+,55-,56-;;;/m111.../s1
InChIKeyUMXWSFIMZHKQFO-GVWZVPANSA-N
XLogP14.84
TPSA828.68 Ų
H-Bond Donors14
H-Bond Acceptors39
Rotatable Bonds45
Heavy Atoms254
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003592.68
LogP ≤ 514.84
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1039

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Frequently Asked Questions

What is the IUPAC name of CID 161190469?
The IUPAC name of CID 161190469 (CID 161190469) is not available.
What is the SMILES notation for CID 161190469?
The canonical SMILES for CID 161190469 is C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](C(C)(C)C=O)N(C)C(=O)[C@@H](C)CC(=O)[C@H](CC)NC1=O.C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](C(C)(C)CO)N(C)C(=O)[C@@H](C)CC(=O)[C@H](CC)NC1=O.C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](C(C)(C)CO)N(C)C(=O)[C@@H](C)CC(=O)[C@H](CC)NC1=O.[B].[H-].[Na+].
What is the InChIKey of CID 161190469?
The InChIKey is UMXWSFIMZHKQFO-GVWZVPANSA-N. The full InChI is InChI=1S/2C64H111N7O13.C64H109N7O13.B.Na.H/c3*1-23-25-26-40(13)55(77)53-58(79)66-46(24-2)49(73)31-42(15)60(81)71(22)56(64(17,18)34-72)52(76)33-45(38(9)10)63(84)69(20)47(28-36(5)6)50(74)30-41(14)57(78)65-43(16)61(82)68(19)48(29-37(7)8)51(75)32-44(27-35(3)4)62(83)70(21)54(39(11)12)59(80)67-53;;;/h2*23,25,35-48,53-56,72,77H,24,26-34H2,1-22H3,(H,65,78)(H,66,79)(H,67,80);23,25,34-48,53-56,77H,24,26-33H2,1-22H3,(H,65,78)(H,66,79)(H,67,80);;;/q;;;;+1;-1/b3*25-23+;;;/t3*40-,41-,42+,43-,44-,45+,46+,47+,48+,53+,54+,55-,56-;;;/m111.../s1.
What are the key properties of CID 161190469?
CID 161190469 has a molecular weight of 3592.68 g/mol, XLogP of 14.84, 45 rotatable bonds, 14 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161190469 is sourced from PubChem (CID 161190469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).