CID 160593702

C111H132BN13O19PS2W — CID 160593702

IUPAC—
SMILESCC.CC.CCC(C)(C)C(=O)OCC(O)COC(=O)c1ccc2c(c1)C(O)=C(c1nc3ccc(C(C)C)cc3cc1O)C2=O.CCC(C)(C)C(=O)OCCCNS(=O)(=O)c1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1.CCC(C)(C)C(=O)OCCNC(=O)OCCSC.COP(=O)(c1ccccc1)c1ccccc1.[B].[CH3-].[CH3-].[W+2].c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3[nH]c(n1)c1ccccc31)c1ccccc21
InChIInChI=1S/C31H33NO8.C25H31N5O5S.C24H14N6.C13H13O2P.C12H23NO4S.2C2H6.2CH3.B.W/c1-6-31(4,5)30(38)40-15-20(33)14-39-29(37)18-7-9-21-22(12-18)28(36)25(27(21)35)26-24(34)13-19-11-17(16(2)3)8-10-23(19)32-26;1-5-25(3,4)24(32)35-17-9-16-26-36(33,34)21-14-12-19(13-15-21)27-28-22-18(2)29-30(23(22)31)20-10-7-6-8-11-20;1-2-8-14-13(7-1)19-25-20(14)29-22-17-11-5-6-12-18(17)24(27-22)30-23-16-10-4-3-9-15(16)21(26-23)28-19;1-15-16(14,12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-5-12(2,3)10(14)16-7-6-13-11(15)17-8-9-18-4;2*1-2;;;;/h7-13,16,20,33-34,36H,6,14-15H2,1-5H3;6-8,10-15,26,29H,5,9,16-17H2,1-4H3;1-12H,(H2,25,26,27,28,29,30);2-11H,1H3;5-9H2,1-4H3,(H,13,15);2*1-2H3;2*1H3;;/q;;;;;;;2*-1;;+2/b;28-27+;;;;;;;;;
InChIKeyRCWFMRHRCVWYCK-NQTVGEHCSA-N
MW2242.11 g/mol
LogP22.21
Rot. Bonds31

About CID 160593702

CID 160593702 (PubChem CID 160593702) has the molecular formula C111H132BN13O19PS2W and a molecular weight of 2242.11 g/mol.

Molecular Properties

Compound NameCID 160593702
PubChem CID160593702
Molecular FormulaC111H132BN13O19PS2W
Molecular Weight2242.11 g/mol
Exact Mass2240.85
IUPAC Name—
SMILESCC.CC.CCC(C)(C)C(=O)OCC(O)COC(=O)c1ccc2c(c1)C(O)=C(c1nc3ccc(C(C)C)cc3cc1O)C2=O.CCC(C)(C)C(=O)OCCCNS(=O)(=O)c1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1.CCC(C)(C)C(=O)OCCNC(=O)OCCSC.COP(=O)(c1ccccc1)c1ccccc1.[B].[CH3-].[CH3-].[W+2].c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3[nH]c(n1)c1ccccc31)c1ccccc21
InChIInChI=1S/C31H33NO8.C25H31N5O5S.C24H14N6.C13H13O2P.C12H23NO4S.2C2H6.2CH3.B.W/c1-6-31(4,5)30(38)40-15-20(33)14-39-29(37)18-7-9-21-22(12-18)28(36)25(27(21)35)26-24(34)13-19-11-17(16(2)3)8-10-23(19)32-26;1-5-25(3,4)24(32)35-17-9-16-26-36(33,34)21-14-12-19(13-15-21)27-28-22-18(2)29-30(23(22)31)20-10-7-6-8-11-20;1-2-8-14-13(7-1)19-25-20(14)29-22-17-11-5-6-12-18(17)24(27-22)30-23-16-10-4-3-9-15(16)21(26-23)28-19;1-15-16(14,12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-5-12(2,3)10(14)16-7-6-13-11(15)17-8-9-18-4;2*1-2;;;;/h7-13,16,20,33-34,36H,6,14-15H2,1-5H3;6-8,10-15,26,29H,5,9,16-17H2,1-4H3;1-12H,(H2,25,26,27,28,29,30);2-11H,1H3;5-9H2,1-4H3,(H,13,15);2*1-2H3;2*1H3;;/q;;;;;;;2*-1;;+2/b;28-27+;;;;;;;;;
InChIKeyRCWFMRHRCVWYCK-NQTVGEHCSA-N
XLogP22.21
TPSA452.30 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds31
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002242.11
LogP ≤ 522.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160593702?
The IUPAC name of CID 160593702 (CID 160593702) is not available.
What is the SMILES notation for CID 160593702?
The canonical SMILES for CID 160593702 is CC.CC.CCC(C)(C)C(=O)OCC(O)COC(=O)c1ccc2c(c1)C(O)=C(c1nc3ccc(C(C)C)cc3cc1O)C2=O.CCC(C)(C)C(=O)OCCCNS(=O)(=O)c1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1.CCC(C)(C)C(=O)OCCNC(=O)OCCSC.COP(=O)(c1ccccc1)c1ccccc1.[B].[CH3-].[CH3-].[W+2].c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3[nH]c(n1)c1ccccc31)c1ccccc21.
What is the InChIKey of CID 160593702?
The InChIKey is RCWFMRHRCVWYCK-NQTVGEHCSA-N. The full InChI is InChI=1S/C31H33NO8.C25H31N5O5S.C24H14N6.C13H13O2P.C12H23NO4S.2C2H6.2CH3.B.W/c1-6-31(4,5)30(38)40-15-20(33)14-39-29(37)18-7-9-21-22(12-18)28(36)25(27(21)35)26-24(34)13-19-11-17(16(2)3)8-10-23(19)32-26;1-5-25(3,4)24(32)35-17-9-16-26-36(33,34)21-14-12-19(13-15-21)27-28-22-18(2)29-30(23(22)31)20-10-7-6-8-11-20;1-2-8-14-13(7-1)19-25-20(14)29-22-17-11-5-6-12-18(17)24(27-22)30-23-16-10-4-3-9-15(16)21(26-23)28-19;1-15-16(14,12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-5-12(2,3)10(14)16-7-6-13-11(15)17-8-9-18-4;2*1-2;;;;/h7-13,16,20,33-34,36H,6,14-15H2,1-5H3;6-8,10-15,26,29H,5,9,16-17H2,1-4H3;1-12H,(H2,25,26,27,28,29,30);2-11H,1H3;5-9H2,1-4H3,(H,13,15);2*1-2H3;2*1H3;;/q;;;;;;;2*-1;;+2/b;28-27+;;;;;;;;;.
What are the key properties of CID 160593702?
CID 160593702 has a molecular weight of 2242.11 g/mol, XLogP of 22.21, 31 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160593702 is sourced from PubChem (CID 160593702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).