CID 160920159

C65H105BN9O16S4 — CID 160920159

IUPAC—
SMILESC.C.CC.CC(C(O)CNc1ccc(C(=O)NCCNC(=O)CNC(=O)CCCCC2CCSS2)cc1)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO.Nc1ccc(C(=O)CCCN(CCNC(=O)c2ccc(N)cc2)C(=O)CNC(=O)CCCCC2CCSS2)cc1.[B]
InChIInChI=1S/C32H52N4O12S2.C29H39N5O4S2.C2H6.2CH4.B/c1-18(30(23(40)16-37)48-32-29(45)28(44)27(43)24(17-38)47-32)22(39)14-35-20-8-6-19(7-9-20)31(46)34-12-11-33-26(42)15-36-25(41)5-3-2-4-21-10-13-49-50-21;30-23-11-7-21(8-12-23)26(35)5-3-17-34(18-16-32-29(38)22-9-13-24(31)14-10-22)28(37)20-33-27(36)6-2-1-4-25-15-19-39-40-25;1-2;;;/h6-9,18,21-24,27-30,32,35,37-40,43-45H,2-5,10-17H2,1H3,(H,33,42)(H,34,46)(H,36,41);7-14,25H,1-6,15-20,30-31H2,(H,32,38)(H,33,36);1-2H3;2*1H4;
InChIKeyTVKFFPWDJXIMGS-UHFFFAOYSA-N
MW1407.68 g/mol
LogP4.13
Rot. Bonds37

About CID 160920159

CID 160920159 (PubChem CID 160920159) has the molecular formula C65H105BN9O16S4 and a molecular weight of 1407.68 g/mol.

Molecular Properties

Compound NameCID 160920159
PubChem CID160920159
Molecular FormulaC65H105BN9O16S4
Molecular Weight1407.68 g/mol
Exact Mass1406.67
IUPAC Name—
SMILESC.C.CC.CC(C(O)CNc1ccc(C(=O)NCCNC(=O)CNC(=O)CCCCC2CCSS2)cc1)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO.Nc1ccc(C(=O)CCCN(CCNC(=O)c2ccc(N)cc2)C(=O)CNC(=O)CCCCC2CCSS2)cc1.[B]
InChIInChI=1S/C32H52N4O12S2.C29H39N5O4S2.C2H6.2CH4.B/c1-18(30(23(40)16-37)48-32-29(45)28(44)27(43)24(17-38)47-32)22(39)14-35-20-8-6-19(7-9-20)31(46)34-12-11-33-26(42)15-36-25(41)5-3-2-4-21-10-13-49-50-21;30-23-11-7-21(8-12-23)26(35)5-3-17-34(18-16-32-29(38)22-9-13-24(31)14-10-22)28(37)20-33-27(36)6-2-1-4-25-15-19-39-40-25;1-2;;;/h6-9,18,21-24,27-30,32,35,37-40,43-45H,2-5,10-17H2,1H3,(H,33,42)(H,34,46)(H,36,41);7-14,25H,1-6,15-20,30-31H2,(H,32,38)(H,33,36);1-2H3;2*1H4;
InChIKeyTVKFFPWDJXIMGS-UHFFFAOYSA-N
XLogP4.13
TPSA407.02 Ų
H-Bond Donors15
H-Bond Acceptors23
Rotatable Bonds37
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001407.68
LogP ≤ 54.13
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160920159?
The IUPAC name of CID 160920159 (CID 160920159) is not available.
What is the SMILES notation for CID 160920159?
The canonical SMILES for CID 160920159 is C.C.CC.CC(C(O)CNc1ccc(C(=O)NCCNC(=O)CNC(=O)CCCCC2CCSS2)cc1)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO.Nc1ccc(C(=O)CCCN(CCNC(=O)c2ccc(N)cc2)C(=O)CNC(=O)CCCCC2CCSS2)cc1.[B].
What is the InChIKey of CID 160920159?
The InChIKey is TVKFFPWDJXIMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N4O12S2.C29H39N5O4S2.C2H6.2CH4.B/c1-18(30(23(40)16-37)48-32-29(45)28(44)27(43)24(17-38)47-32)22(39)14-35-20-8-6-19(7-9-20)31(46)34-12-11-33-26(42)15-36-25(41)5-3-2-4-21-10-13-49-50-21;30-23-11-7-21(8-12-23)26(35)5-3-17-34(18-16-32-29(38)22-9-13-24(31)14-10-22)28(37)20-33-27(36)6-2-1-4-25-15-19-39-40-25;1-2;;;/h6-9,18,21-24,27-30,32,35,37-40,43-45H,2-5,10-17H2,1H3,(H,33,42)(H,34,46)(H,36,41);7-14,25H,1-6,15-20,30-31H2,(H,32,38)(H,33,36);1-2H3;2*1H4;.
What are the key properties of CID 160920159?
CID 160920159 has a molecular weight of 1407.68 g/mol, XLogP of 4.13, 37 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160920159 is sourced from PubChem (CID 160920159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).