CID 158548670

C141H145F9N6O30S4 — CID 158548670

IUPAC—
SMILESCOC(=O)C(c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.COC(=O)[C@@H](c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.COC(=O)[C@H](c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.COc1ccc(S(=O)(=O)C[C@@H](CCC(=O)O)C(=O)O)cc1.COc1ccc(S(=O)(=O)C[C@@H](CCC(=O)O)C(=O)O)cc1.COc1ccc(S(=O)(=O)C[C@@H](CCC(=O)O)C(=O)O)cc1.S.[2H][3H]
InChIInChI=1S/3C34H31F3N2O3.3C13H16O7S.H2S.H2/c3*1-42-33(41)31(26-7-3-2-4-8-26)39-21-19-24(20-22-39)23-13-17-28(18-14-23)38-32(40)30-10-6-5-9-29(30)25-11-15-27(16-12-25)34(35,36)37;3*1-20-10-3-5-11(6-4-10)21(18,19)8-9(13(16)17)2-7-12(14)15;;/h3*2-18,24,31H,19-22H2,1H3,(H,38,40);3*3-6,9H,2,7-8H2,1H3,(H,14,15)(H,16,17);1H2;1H/t2*31-;;3*9-;;/m10.111../s1/i;;;;;;;1+2D
InChIKeyHPLDLMSBCYMPDI-DVRLRHDVSA-N
MW2705.99 g/mol
LogP26.62
Rot. Bonds45

About CID 158548670

CID 158548670 (PubChem CID 158548670) has the molecular formula C141H145F9N6O30S4 and a molecular weight of 2705.99 g/mol.

Molecular Properties

Compound NameCID 158548670
PubChem CID158548670
Molecular FormulaC141H145F9N6O30S4
Molecular Weight2705.99 g/mol
Exact Mass2703.89
IUPAC Name—
SMILESCOC(=O)C(c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.COC(=O)[C@@H](c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.COC(=O)[C@H](c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.COc1ccc(S(=O)(=O)C[C@@H](CCC(=O)O)C(=O)O)cc1.COc1ccc(S(=O)(=O)C[C@@H](CCC(=O)O)C(=O)O)cc1.COc1ccc(S(=O)(=O)C[C@@H](CCC(=O)O)C(=O)O)cc1.S.[2H][3H]
InChIInChI=1S/3C34H31F3N2O3.3C13H16O7S.H2S.H2/c3*1-42-33(41)31(26-7-3-2-4-8-26)39-21-19-24(20-22-39)23-13-17-28(18-14-23)38-32(40)30-10-6-5-9-29(30)25-11-15-27(16-12-25)34(35,36)37;3*1-20-10-3-5-11(6-4-10)21(18,19)8-9(13(16)17)2-7-12(14)15;;/h3*2-18,24,31H,19-22H2,1H3,(H,38,40);3*3-6,9H,2,7-8H2,1H3,(H,14,15)(H,16,17);1H2;1H/t2*31-;;3*9-;;/m10.111../s1/i;;;;;;;1+2D
InChIKeyHPLDLMSBCYMPDI-DVRLRHDVSA-N
XLogP26.62
TPSA529.83 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds45
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002705.99
LogP ≤ 526.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158548670?
The IUPAC name of CID 158548670 (CID 158548670) is not available.
What is the SMILES notation for CID 158548670?
The canonical SMILES for CID 158548670 is COC(=O)C(c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.COC(=O)[C@@H](c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.COC(=O)[C@H](c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.COc1ccc(S(=O)(=O)C[C@@H](CCC(=O)O)C(=O)O)cc1.COc1ccc(S(=O)(=O)C[C@@H](CCC(=O)O)C(=O)O)cc1.COc1ccc(S(=O)(=O)C[C@@H](CCC(=O)O)C(=O)O)cc1.S.[2H][3H].
What is the InChIKey of CID 158548670?
The InChIKey is HPLDLMSBCYMPDI-DVRLRHDVSA-N. The full InChI is InChI=1S/3C34H31F3N2O3.3C13H16O7S.H2S.H2/c3*1-42-33(41)31(26-7-3-2-4-8-26)39-21-19-24(20-22-39)23-13-17-28(18-14-23)38-32(40)30-10-6-5-9-29(30)25-11-15-27(16-12-25)34(35,36)37;3*1-20-10-3-5-11(6-4-10)21(18,19)8-9(13(16)17)2-7-12(14)15;;/h3*2-18,24,31H,19-22H2,1H3,(H,38,40);3*3-6,9H,2,7-8H2,1H3,(H,14,15)(H,16,17);1H2;1H/t2*31-;;3*9-;;/m10.111../s1/i;;;;;;;1+2D.
What are the key properties of CID 158548670?
CID 158548670 has a molecular weight of 2705.99 g/mol, XLogP of 26.62, 45 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158548670 is sourced from PubChem (CID 158548670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).