CID 159173227

C44H72IN2O9SV- — CID 159173227

IUPAC—
SMILESCC(C)(C)C(=O)OCI.CN(C)C[C@H](c1ccc(O)cc1)C1(O)CCCCC1.CN(C)C[C@H](c1ccc(OCOC(=O)C(C)(C)C)cc1)C1(O)CCCCC1.[2H]S[O-].[V]
InChIInChI=1S/C22H35NO4.C16H25NO2.C6H11IO2.H2OS.V/c1-21(2,3)20(24)27-16-26-18-11-9-17(10-12-18)19(15-23(4)5)22(25)13-7-6-8-14-22;1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;1-6(2,3)5(8)9-4-7;1-2;/h9-12,19,25H,6-8,13-16H2,1-5H3;6-9,15,18-19H,3-5,10-12H2,1-2H3;4H2,1-3H3;1-2H;/p-1/t19-;15-;;;/m11.../s1/i/hD
InChIKeyKLYJQMWYYZRWLB-HSKXRCNLSA-M
MW983.99 g/mol
LogP8.70
Rot. Bonds12

About CID 159173227

CID 159173227 (PubChem CID 159173227) has the molecular formula C44H72IN2O9SV- and a molecular weight of 983.99 g/mol.

Molecular Properties

Compound NameCID 159173227
PubChem CID159173227
Molecular FormulaC44H72IN2O9SV-
Molecular Weight983.99 g/mol
Exact Mass983.35
IUPAC Name—
SMILESCC(C)(C)C(=O)OCI.CN(C)C[C@H](c1ccc(O)cc1)C1(O)CCCCC1.CN(C)C[C@H](c1ccc(OCOC(=O)C(C)(C)C)cc1)C1(O)CCCCC1.[2H]S[O-].[V]
InChIInChI=1S/C22H35NO4.C16H25NO2.C6H11IO2.H2OS.V/c1-21(2,3)20(24)27-16-26-18-11-9-17(10-12-18)19(15-23(4)5)22(25)13-7-6-8-14-22;1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;1-6(2,3)5(8)9-4-7;1-2;/h9-12,19,25H,6-8,13-16H2,1-5H3;6-9,15,18-19H,3-5,10-12H2,1-2H3;4H2,1-3H3;1-2H;/p-1/t19-;15-;;;/m11.../s1/i/hD
InChIKeyKLYJQMWYYZRWLB-HSKXRCNLSA-M
XLogP8.70
TPSA152.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.99
LogP ≤ 58.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159173227?
The IUPAC name of CID 159173227 (CID 159173227) is not available.
What is the SMILES notation for CID 159173227?
The canonical SMILES for CID 159173227 is CC(C)(C)C(=O)OCI.CN(C)C[C@H](c1ccc(O)cc1)C1(O)CCCCC1.CN(C)C[C@H](c1ccc(OCOC(=O)C(C)(C)C)cc1)C1(O)CCCCC1.[2H]S[O-].[V].
What is the InChIKey of CID 159173227?
The InChIKey is KLYJQMWYYZRWLB-HSKXRCNLSA-M. The full InChI is InChI=1S/C22H35NO4.C16H25NO2.C6H11IO2.H2OS.V/c1-21(2,3)20(24)27-16-26-18-11-9-17(10-12-18)19(15-23(4)5)22(25)13-7-6-8-14-22;1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;1-6(2,3)5(8)9-4-7;1-2;/h9-12,19,25H,6-8,13-16H2,1-5H3;6-9,15,18-19H,3-5,10-12H2,1-2H3;4H2,1-3H3;1-2H;/p-1/t19-;15-;;;/m11.../s1/i/hD.
What are the key properties of CID 159173227?
CID 159173227 has a molecular weight of 983.99 g/mol, XLogP of 8.70, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159173227 is sourced from PubChem (CID 159173227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).