CID 158626906

C115H171BN10NaO16 — CID 158626906

IUPAC—
SMILESCC(=O)OC(C)=O.CC1=C2C[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCNC(=O)Cc3nn[nH]n3)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCNCC(=O)c3ccccc3)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C.COCNCC(=O)c1ccccc1.C[C-]=O.O.[B]=O.[Na+]
InChIInChI=1S/C38H54N2O3.C33H50N6O3.C28H43NO2.C10H13NO2.C4H6O3.C2H3O.BO.Na.H2O/c1-24-18-35-36(40(23-24)17-16-39-22-34(42)27-8-6-5-7-9-27)26(3)38(43-35)15-13-30-31-11-10-28-19-29(41)12-14-37(28,4)33(31)20-32(30)25(2)21-38;1-19-13-28-31(39(18-19)12-11-34-30(41)16-29-35-37-38-36-29)21(3)33(42-28)10-8-24-25-6-5-22-14-23(40)7-9-32(22,4)27(25)15-26(24)20(2)17-33;1-16-11-25-26(29-15-16)18(3)28(31-25)10-8-21-22-6-5-19-12-20(30)7-9-27(19,4)24(22)13-23(21)17(2)14-28;1-13-8-11-7-10(12)9-5-3-2-4-6-9;1-3(5)7-4(2)6;1-2-3;1-2;;/h5-9,24,26,28,30-31,33,35-36,39H,10-23H2,1-4H3;19,21-22,24-25,27-28,31H,5-18H2,1-4H3,(H,34,41)(H,35,36,37,38);16,18-19,21-22,24-26,29H,5-15H2,1-4H3;2-6,11H,7-8H2,1H3;1-2H3;1H3;;;1H2/q;;;;;-1;;+1;/t24-,26+,28+,30-,31-,33-,35+,36-,37-,38-;19-,21+,22+,24-,25-,27-,28+,31-,32-,33-;16-,18+,19+,21-,22-,24-,25+,26-,27-,28-;;;;;;/m000....../s1
InChIKeyRZBXVBMIVRRQTE-SLMGOBENSA-N
MW1983.49 g/mol
LogP13.76
Rot. Bonds16

About CID 158626906

CID 158626906 (PubChem CID 158626906) has the molecular formula C115H171BN10NaO16 and a molecular weight of 1983.49 g/mol.

Molecular Properties

Compound NameCID 158626906
PubChem CID158626906
Molecular FormulaC115H171BN10NaO16
Molecular Weight1983.49 g/mol
Exact Mass1982.29
IUPAC Name—
SMILESCC(=O)OC(C)=O.CC1=C2C[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCNC(=O)Cc3nn[nH]n3)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCNCC(=O)c3ccccc3)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C.COCNCC(=O)c1ccccc1.C[C-]=O.O.[B]=O.[Na+]
InChIInChI=1S/C38H54N2O3.C33H50N6O3.C28H43NO2.C10H13NO2.C4H6O3.C2H3O.BO.Na.H2O/c1-24-18-35-36(40(23-24)17-16-39-22-34(42)27-8-6-5-7-9-27)26(3)38(43-35)15-13-30-31-11-10-28-19-29(41)12-14-37(28,4)33(31)20-32(30)25(2)21-38;1-19-13-28-31(39(18-19)12-11-34-30(41)16-29-35-37-38-36-29)21(3)33(42-28)10-8-24-25-6-5-22-14-23(40)7-9-32(22,4)27(25)15-26(24)20(2)17-33;1-16-11-25-26(29-15-16)18(3)28(31-25)10-8-21-22-6-5-19-12-20(30)7-9-27(19,4)24(22)13-23(21)17(2)14-28;1-13-8-11-7-10(12)9-5-3-2-4-6-9;1-3(5)7-4(2)6;1-2-3;1-2;;/h5-9,24,26,28,30-31,33,35-36,39H,10-23H2,1-4H3;19,21-22,24-25,27-28,31H,5-18H2,1-4H3,(H,34,41)(H,35,36,37,38);16,18-19,21-22,24-26,29H,5-15H2,1-4H3;2-6,11H,7-8H2,1H3;1-2H3;1H3;;;1H2/q;;;;;-1;;+1;/t24-,26+,28+,30-,31-,33-,35+,36-,37-,38-;19-,21+,22+,24-,25-,27-,28+,31-,32-,33-;16-,18+,19+,21-,22-,24-,25+,26-,27-,28-;;;;;;/m000....../s1
InChIKeyRZBXVBMIVRRQTE-SLMGOBENSA-N
XLogP13.76
TPSA357.41 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001983.49
LogP ≤ 513.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze CID 158626906 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 158626906?
The IUPAC name of CID 158626906 (CID 158626906) is not available.
What is the SMILES notation for CID 158626906?
The canonical SMILES for CID 158626906 is CC(=O)OC(C)=O.CC1=C2C[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCNC(=O)Cc3nn[nH]n3)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCNCC(=O)c3ccccc3)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C.COCNCC(=O)c1ccccc1.C[C-]=O.O.[B]=O.[Na+].
What is the InChIKey of CID 158626906?
The InChIKey is RZBXVBMIVRRQTE-SLMGOBENSA-N. The full InChI is InChI=1S/C38H54N2O3.C33H50N6O3.C28H43NO2.C10H13NO2.C4H6O3.C2H3O.BO.Na.H2O/c1-24-18-35-36(40(23-24)17-16-39-22-34(42)27-8-6-5-7-9-27)26(3)38(43-35)15-13-30-31-11-10-28-19-29(41)12-14-37(28,4)33(31)20-32(30)25(2)21-38;1-19-13-28-31(39(18-19)12-11-34-30(41)16-29-35-37-38-36-29)21(3)33(42-28)10-8-24-25-6-5-22-14-23(40)7-9-32(22,4)27(25)15-26(24)20(2)17-33;1-16-11-25-26(29-15-16)18(3)28(31-25)10-8-21-22-6-5-19-12-20(30)7-9-27(19,4)24(22)13-23(21)17(2)14-28;1-13-8-11-7-10(12)9-5-3-2-4-6-9;1-3(5)7-4(2)6;1-2-3;1-2;;/h5-9,24,26,28,30-31,33,35-36,39H,10-23H2,1-4H3;19,21-22,24-25,27-28,31H,5-18H2,1-4H3,(H,34,41)(H,35,36,37,38);16,18-19,21-22,24-26,29H,5-15H2,1-4H3;2-6,11H,7-8H2,1H3;1-2H3;1H3;;;1H2/q;;;;;-1;;+1;/t24-,26+,28+,30-,31-,33-,35+,36-,37-,38-;19-,21+,22+,24-,25-,27-,28+,31-,32-,33-;16-,18+,19+,21-,22-,24-,25+,26-,27-,28-;;;;;;/m000....../s1.
What are the key properties of CID 158626906?
CID 158626906 has a molecular weight of 1983.49 g/mol, XLogP of 13.76, 16 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158626906 is sourced from PubChem (CID 158626906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).