CID 158365461

C92H103B2N17O18 — CID 158365461

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCCc2cc(B3OC(C)(C)C(C)(C)O3)cnc21.COC(=O)c1ccncc1-c1cnc2c(c1)CCCN2.COC(=O)c1ccncc1-c1cnc2c(c1)CCCN2C(=O)OC(C)(C)C.COC(=O)c1ccncc1-c1cnc2c(c1)CCCN2C(N)=O.NC(=O)N1CCCc2cc(-c3cnccc3C(=O)O)cnc21.[B]c1cnccc1C(=O)OC
InChIInChI=1S/C20H23N3O4.C19H29BN2O4.C16H16N4O3.C15H14N4O3.C15H15N3O2.C7H6BNO2/c1-20(2,3)27-19(25)23-9-5-6-13-10-14(11-22-17(13)23)16-12-21-8-7-15(16)18(24)26-4;1-17(2,3)24-16(23)22-10-8-9-13-11-14(12-21-15(13)22)20-25-18(4,5)19(6,7)26-20;1-23-15(21)12-4-5-18-9-13(12)11-7-10-3-2-6-20(16(17)22)14(10)19-8-11;16-15(22)19-5-1-2-9-6-10(7-18-13(9)19)12-8-17-4-3-11(12)14(20)21;1-20-15(19)12-4-6-16-9-13(12)11-7-10-3-2-5-17-14(10)18-8-11;1-11-7(10)5-2-3-9-4-6(5)8/h7-8,10-12H,5-6,9H2,1-4H3;11-12H,8-10H2,1-7H3;4-5,7-9H,2-3,6H2,1H3,(H2,17,22);3-4,6-8H,1-2,5H2,(H2,16,22)(H,20,21);4,6-9H,2-3,5H2,1H3,(H,17,18);2-4H,1H3
InChIKeyICGBXKRDMCEGDH-UHFFFAOYSA-N
MW1756.56 g/mol
LogP12.07
Rot. Bonds10

About CID 158365461

CID 158365461 (PubChem CID 158365461) has the molecular formula C92H103B2N17O18 and a molecular weight of 1756.56 g/mol.

Molecular Properties

Compound NameCID 158365461
PubChem CID158365461
Molecular FormulaC92H103B2N17O18
Molecular Weight1756.56 g/mol
Exact Mass1755.79
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCCc2cc(B3OC(C)(C)C(C)(C)O3)cnc21.COC(=O)c1ccncc1-c1cnc2c(c1)CCCN2.COC(=O)c1ccncc1-c1cnc2c(c1)CCCN2C(=O)OC(C)(C)C.COC(=O)c1ccncc1-c1cnc2c(c1)CCCN2C(N)=O.NC(=O)N1CCCc2cc(-c3cnccc3C(=O)O)cnc21.[B]c1cnccc1C(=O)OC
InChIInChI=1S/C20H23N3O4.C19H29BN2O4.C16H16N4O3.C15H14N4O3.C15H15N3O2.C7H6BNO2/c1-20(2,3)27-19(25)23-9-5-6-13-10-14(11-22-17(13)23)16-12-21-8-7-15(16)18(24)26-4;1-17(2,3)24-16(23)22-10-8-9-13-11-14(12-21-15(13)22)20-25-18(4,5)19(6,7)26-20;1-23-15(21)12-4-5-18-9-13(12)11-7-10-3-2-6-20(16(17)22)14(10)19-8-11;16-15(22)19-5-1-2-9-6-10(7-18-13(9)19)12-8-17-4-3-11(12)14(20)21;1-20-15(19)12-4-6-16-9-13(12)11-7-10-3-2-5-17-14(10)18-8-11;1-11-7(10)5-2-3-9-4-6(5)8/h7-8,10-12H,5-6,9H2,1-4H3;11-12H,8-10H2,1-7H3;4-5,7-9H,2-3,6H2,1H3,(H2,17,22);3-4,6-8H,1-2,5H2,(H2,16,22)(H,20,21);4,6-9H,2-3,5H2,1H3,(H,17,18);2-4H,1H3
InChIKeyICGBXKRDMCEGDH-UHFFFAOYSA-N
XLogP12.07
TPSA453.63 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds10
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001756.56
LogP ≤ 512.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158365461?
The IUPAC name of CID 158365461 (CID 158365461) is not available.
What is the SMILES notation for CID 158365461?
The canonical SMILES for CID 158365461 is CC(C)(C)OC(=O)N1CCCc2cc(B3OC(C)(C)C(C)(C)O3)cnc21.COC(=O)c1ccncc1-c1cnc2c(c1)CCCN2.COC(=O)c1ccncc1-c1cnc2c(c1)CCCN2C(=O)OC(C)(C)C.COC(=O)c1ccncc1-c1cnc2c(c1)CCCN2C(N)=O.NC(=O)N1CCCc2cc(-c3cnccc3C(=O)O)cnc21.[B]c1cnccc1C(=O)OC.
What is the InChIKey of CID 158365461?
The InChIKey is ICGBXKRDMCEGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4.C19H29BN2O4.C16H16N4O3.C15H14N4O3.C15H15N3O2.C7H6BNO2/c1-20(2,3)27-19(25)23-9-5-6-13-10-14(11-22-17(13)23)16-12-21-8-7-15(16)18(24)26-4;1-17(2,3)24-16(23)22-10-8-9-13-11-14(12-21-15(13)22)20-25-18(4,5)19(6,7)26-20;1-23-15(21)12-4-5-18-9-13(12)11-7-10-3-2-6-20(16(17)22)14(10)19-8-11;16-15(22)19-5-1-2-9-6-10(7-18-13(9)19)12-8-17-4-3-11(12)14(20)21;1-20-15(19)12-4-6-16-9-13(12)11-7-10-3-2-5-17-14(10)18-8-11;1-11-7(10)5-2-3-9-4-6(5)8/h7-8,10-12H,5-6,9H2,1-4H3;11-12H,8-10H2,1-7H3;4-5,7-9H,2-3,6H2,1H3,(H2,17,22);3-4,6-8H,1-2,5H2,(H2,16,22)(H,20,21);4,6-9H,2-3,5H2,1H3,(H,17,18);2-4H,1H3.
What are the key properties of CID 158365461?
CID 158365461 has a molecular weight of 1756.56 g/mol, XLogP of 12.07, 10 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158365461 is sourced from PubChem (CID 158365461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).