CID 160876187

C75H95BF3N11NaO13S3 — CID 160876187

IUPAC—
SMILESCC(C)(C)OC(=O)CS(=O)(=O)NC12CC3CC(C1)C(C(=O)CC1c4ccccc4-c4cncn41)C(C3)C2.CO.NS(=O)(=O)NC12CC3CC(C1)C(C(=O)CC1c4ccccc4-c4cncn41)C(C3)C2.NS(=O)(=O)NC12CC3CC(C1)C(C(O)CC1c4ccccc4-c4cncn41)C(C3)C2.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C28H35N3O5S.C22H28N4O3S.C22H26N4O3S.C2HF3O.CH4O.B.Na.H/c1-27(2,3)36-25(33)15-37(34,35)30-28-11-17-8-18(12-28)26(19(9-17)13-28)24(32)10-22-20-6-4-5-7-21(20)23-14-29-16-31(22)23;2*23-30(28,29)25-22-8-13-5-14(9-22)21(15(6-13)10-22)20(27)7-18-16-3-1-2-4-17(16)19-11-24-12-26(18)19;3-2(4,5)1-6;1-2;;;/h4-7,14,16-19,22,26,30H,8-13,15H2,1-3H3;1-4,11-15,18,20-21,25,27H,5-10H2,(H2,23,28,29);1-4,11-15,18,21,25H,5-10H2,(H2,23,28,29);1H;2H,1H3;;;/q;;;;;;+1;-1
InChIKeyXNNBPVLLXYOOKW-UHFFFAOYSA-N
MW1545.65 g/mol
LogP5.55
Rot. Bonds17

About CID 160876187

CID 160876187 (PubChem CID 160876187) has the molecular formula C75H95BF3N11NaO13S3 and a molecular weight of 1545.65 g/mol.

Molecular Properties

Compound NameCID 160876187
PubChem CID160876187
Molecular FormulaC75H95BF3N11NaO13S3
Molecular Weight1545.65 g/mol
Exact Mass1544.62
IUPAC Name—
SMILESCC(C)(C)OC(=O)CS(=O)(=O)NC12CC3CC(C1)C(C(=O)CC1c4ccccc4-c4cncn41)C(C3)C2.CO.NS(=O)(=O)NC12CC3CC(C1)C(C(=O)CC1c4ccccc4-c4cncn41)C(C3)C2.NS(=O)(=O)NC12CC3CC(C1)C(C(O)CC1c4ccccc4-c4cncn41)C(C3)C2.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C28H35N3O5S.C22H28N4O3S.C22H26N4O3S.C2HF3O.CH4O.B.Na.H/c1-27(2,3)36-25(33)15-37(34,35)30-28-11-17-8-18(12-28)26(19(9-17)13-28)24(32)10-22-20-6-4-5-7-21(20)23-14-29-16-31(22)23;2*23-30(28,29)25-22-8-13-5-14(9-22)21(15(6-13)10-22)20(27)7-18-16-3-1-2-4-17(16)19-11-24-12-26(18)19;3-2(4,5)1-6;1-2;;;/h4-7,14,16-19,22,26,30H,8-13,15H2,1-3H3;1-4,11-15,18,20-21,25,27H,5-10H2,(H2,23,28,29);1-4,11-15,18,21,25H,5-10H2,(H2,23,28,29);1H;2H,1H3;;;/q;;;;;;+1;-1
InChIKeyXNNBPVLLXYOOKW-UHFFFAOYSA-N
XLogP5.55
TPSA361.98 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001545.65
LogP ≤ 55.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160876187?
The IUPAC name of CID 160876187 (CID 160876187) is not available.
What is the SMILES notation for CID 160876187?
The canonical SMILES for CID 160876187 is CC(C)(C)OC(=O)CS(=O)(=O)NC12CC3CC(C1)C(C(=O)CC1c4ccccc4-c4cncn41)C(C3)C2.CO.NS(=O)(=O)NC12CC3CC(C1)C(C(=O)CC1c4ccccc4-c4cncn41)C(C3)C2.NS(=O)(=O)NC12CC3CC(C1)C(C(O)CC1c4ccccc4-c4cncn41)C(C3)C2.O=CC(F)(F)F.[B].[H-].[Na+].
What is the InChIKey of CID 160876187?
The InChIKey is XNNBPVLLXYOOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5S.C22H28N4O3S.C22H26N4O3S.C2HF3O.CH4O.B.Na.H/c1-27(2,3)36-25(33)15-37(34,35)30-28-11-17-8-18(12-28)26(19(9-17)13-28)24(32)10-22-20-6-4-5-7-21(20)23-14-29-16-31(22)23;2*23-30(28,29)25-22-8-13-5-14(9-22)21(15(6-13)10-22)20(27)7-18-16-3-1-2-4-17(16)19-11-24-12-26(18)19;3-2(4,5)1-6;1-2;;;/h4-7,14,16-19,22,26,30H,8-13,15H2,1-3H3;1-4,11-15,18,20-21,25,27H,5-10H2,(H2,23,28,29);1-4,11-15,18,21,25H,5-10H2,(H2,23,28,29);1H;2H,1H3;;;/q;;;;;;+1;-1.
What are the key properties of CID 160876187?
CID 160876187 has a molecular weight of 1545.65 g/mol, XLogP of 5.55, 17 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160876187 is sourced from PubChem (CID 160876187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).