CID 160701818

C67H96ClNO13 — CID 160701818

IUPAC—
SMILESC.C.CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OCc4ccccc4)c3C[C@H]2C[C@H]1C)OC(=O)OC.CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OCc4ccccc4)c3C[C@H]2C[C@H]1O)OC(=O)OC.NCl
InChIInChI=1S/C33H44O6.C32H42O7.2CH4.ClH2N/c1-4-5-7-14-27(39-33(35)36-3)16-17-28-23(2)18-26-20-30-25(19-29(26)28)13-10-15-31(30)37-22-32(34)38-21-24-11-8-6-9-12-24;1-3-4-6-13-25(39-32(35)36-2)15-16-26-27-17-23-12-9-14-30(28(23)18-24(27)19-29(26)33)37-21-31(34)38-20-22-10-7-5-8-11-22;;;1-2/h6,8-13,15,23,26-29H,4-5,7,14,16-22H2,1-3H3;5,7-12,14,24-27,29,33H,3-4,6,13,15-21H2,1-2H3;2*1H4;2H2/t23-,26-,27+,28+,29+;24-,25-,26+,27-,29+;;;/m10.../s1
InChIKeyRQSDYNXXCMWJSM-HNPUSPJQSA-N
MW1158.95 g/mol
LogP14.71
Rot. Bonds26

About CID 160701818

CID 160701818 (PubChem CID 160701818) has the molecular formula C67H96ClNO13 and a molecular weight of 1158.95 g/mol.

Molecular Properties

Compound NameCID 160701818
PubChem CID160701818
Molecular FormulaC67H96ClNO13
Molecular Weight1158.95 g/mol
Exact Mass1157.66
IUPAC Name—
SMILESC.C.CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OCc4ccccc4)c3C[C@H]2C[C@H]1C)OC(=O)OC.CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OCc4ccccc4)c3C[C@H]2C[C@H]1O)OC(=O)OC.NCl
InChIInChI=1S/C33H44O6.C32H42O7.2CH4.ClH2N/c1-4-5-7-14-27(39-33(35)36-3)16-17-28-23(2)18-26-20-30-25(19-29(26)28)13-10-15-31(30)37-22-32(34)38-21-24-11-8-6-9-12-24;1-3-4-6-13-25(39-32(35)36-2)15-16-26-27-17-23-12-9-14-30(28(23)18-24(27)19-29(26)33)37-21-31(34)38-20-22-10-7-5-8-11-22;;;1-2/h6,8-13,15,23,26-29H,4-5,7,14,16-22H2,1-3H3;5,7-12,14,24-27,29,33H,3-4,6,13,15-21H2,1-2H3;2*1H4;2H2/t23-,26-,27+,28+,29+;24-,25-,26+,27-,29+;;;/m10.../s1
InChIKeyRQSDYNXXCMWJSM-HNPUSPJQSA-N
XLogP14.71
TPSA188.37 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001158.95
LogP ≤ 514.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160701818?
The IUPAC name of CID 160701818 (CID 160701818) is not available.
What is the SMILES notation for CID 160701818?
The canonical SMILES for CID 160701818 is C.C.CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OCc4ccccc4)c3C[C@H]2C[C@H]1C)OC(=O)OC.CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OCc4ccccc4)c3C[C@H]2C[C@H]1O)OC(=O)OC.NCl.
What is the InChIKey of CID 160701818?
The InChIKey is RQSDYNXXCMWJSM-HNPUSPJQSA-N. The full InChI is InChI=1S/C33H44O6.C32H42O7.2CH4.ClH2N/c1-4-5-7-14-27(39-33(35)36-3)16-17-28-23(2)18-26-20-30-25(19-29(26)28)13-10-15-31(30)37-22-32(34)38-21-24-11-8-6-9-12-24;1-3-4-6-13-25(39-32(35)36-2)15-16-26-27-17-23-12-9-14-30(28(23)18-24(27)19-29(26)33)37-21-31(34)38-20-22-10-7-5-8-11-22;;;1-2/h6,8-13,15,23,26-29H,4-5,7,14,16-22H2,1-3H3;5,7-12,14,24-27,29,33H,3-4,6,13,15-21H2,1-2H3;2*1H4;2H2/t23-,26-,27+,28+,29+;24-,25-,26+,27-,29+;;;/m10.../s1.
What are the key properties of CID 160701818?
CID 160701818 has a molecular weight of 1158.95 g/mol, XLogP of 14.71, 26 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160701818 is sourced from PubChem (CID 160701818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).