CID 157373596

C80H93BCl8F17N6O21 — CID 157373596

IUPAC—
SMILESCC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CN)[C@@H]1O)[C@@H]32.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)Oc4ccccc4OC)[C@@H]1OC(C)=O)[C@@H]32.COc1ccccc1O.COc1ccccc1OC(=O)Cl.COc1ccccc1OC(=O)Cl.F.FF.FF.FF.FF.FF.FF.FF.FF.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.[B]
InChIInChI=1S/C32H39N3O7.C22H31N3O3.2C8H7ClO3.C7H8O2.C3Cl6O3.B.8F2.FH/c1-6-30-14-9-16-35-17-15-31(26(30)35)22-13-12-21(39-4)18-23(22)34(3)27(31)32(38,28(30)41-20(2)36)19-33-29(37)42-25-11-8-7-10-24(25)40-5;1-4-20-8-5-10-25-11-9-21(17(20)25)15-7-6-14(28-3)12-16(15)24(2)18(21)22(27,13-23)19(20)26;2*1-11-6-4-2-3-5-7(6)12-8(9)10;1-9-7-5-3-2-4-6(7)8;4-2(5,6)11-1(10)12-3(7,8)9;;8*1-2;/h7-14,18,26-28,38H,6,15-17,19H2,1-5H3,(H,33,37);5-8,12,17-19,26-27H,4,9-11,13,23H2,1-3H3;2*2-5H,1H3;2-5,8H,1H3;;;;;;;;;;;1H/t26-,27+,28+,30+,31+,32-;17-,18+,19+,20+,21+,22-;;;;;;;;;;;;;;/m00............../s1
InChIKeyVIIYJFCYNXAXSY-AOOAIZGESA-N
MW2092.05 g/mol
LogP20.68
Rot. Bonds15

About CID 157373596

CID 157373596 (PubChem CID 157373596) has the molecular formula C80H93BCl8F17N6O21 and a molecular weight of 2092.05 g/mol.

Molecular Properties

Compound NameCID 157373596
PubChem CID157373596
Molecular FormulaC80H93BCl8F17N6O21
Molecular Weight2092.05 g/mol
Exact Mass2087.37
IUPAC Name—
SMILESCC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CN)[C@@H]1O)[C@@H]32.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)Oc4ccccc4OC)[C@@H]1OC(C)=O)[C@@H]32.COc1ccccc1O.COc1ccccc1OC(=O)Cl.COc1ccccc1OC(=O)Cl.F.FF.FF.FF.FF.FF.FF.FF.FF.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.[B]
InChIInChI=1S/C32H39N3O7.C22H31N3O3.2C8H7ClO3.C7H8O2.C3Cl6O3.B.8F2.FH/c1-6-30-14-9-16-35-17-15-31(26(30)35)22-13-12-21(39-4)18-23(22)34(3)27(31)32(38,28(30)41-20(2)36)19-33-29(37)42-25-11-8-7-10-24(25)40-5;1-4-20-8-5-10-25-11-9-21(17(20)25)15-7-6-14(28-3)12-16(15)24(2)18(21)22(27,13-23)19(20)26;2*1-11-6-4-2-3-5-7(6)12-8(9)10;1-9-7-5-3-2-4-6(7)8;4-2(5,6)11-1(10)12-3(7,8)9;;8*1-2;/h7-14,18,26-28,38H,6,15-17,19H2,1-5H3,(H,33,37);5-8,12,17-19,26-27H,4,9-11,13,23H2,1-3H3;2*2-5H,1H3;2-5,8H,1H3;;;;;;;;;;;1H/t26-,27+,28+,30+,31+,32-;17-,18+,19+,20+,21+,22-;;;;;;;;;;;;;;/m00............../s1
InChIKeyVIIYJFCYNXAXSY-AOOAIZGESA-N
XLogP20.68
TPSA328.04 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds15
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002092.05
LogP ≤ 520.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze CID 157373596 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157373596?
The IUPAC name of CID 157373596 (CID 157373596) is not available.
What is the SMILES notation for CID 157373596?
The canonical SMILES for CID 157373596 is CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CN)[C@@H]1O)[C@@H]32.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)Oc4ccccc4OC)[C@@H]1OC(C)=O)[C@@H]32.COc1ccccc1O.COc1ccccc1OC(=O)Cl.COc1ccccc1OC(=O)Cl.F.FF.FF.FF.FF.FF.FF.FF.FF.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.[B].
What is the InChIKey of CID 157373596?
The InChIKey is VIIYJFCYNXAXSY-AOOAIZGESA-N. The full InChI is InChI=1S/C32H39N3O7.C22H31N3O3.2C8H7ClO3.C7H8O2.C3Cl6O3.B.8F2.FH/c1-6-30-14-9-16-35-17-15-31(26(30)35)22-13-12-21(39-4)18-23(22)34(3)27(31)32(38,28(30)41-20(2)36)19-33-29(37)42-25-11-8-7-10-24(25)40-5;1-4-20-8-5-10-25-11-9-21(17(20)25)15-7-6-14(28-3)12-16(15)24(2)18(21)22(27,13-23)19(20)26;2*1-11-6-4-2-3-5-7(6)12-8(9)10;1-9-7-5-3-2-4-6(7)8;4-2(5,6)11-1(10)12-3(7,8)9;;8*1-2;/h7-14,18,26-28,38H,6,15-17,19H2,1-5H3,(H,33,37);5-8,12,17-19,26-27H,4,9-11,13,23H2,1-3H3;2*2-5H,1H3;2-5,8H,1H3;;;;;;;;;;;1H/t26-,27+,28+,30+,31+,32-;17-,18+,19+,20+,21+,22-;;;;;;;;;;;;;;/m00............../s1.
What are the key properties of CID 157373596?
CID 157373596 has a molecular weight of 2092.05 g/mol, XLogP of 20.68, 15 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157373596 is sourced from PubChem (CID 157373596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).