(4R,9R,17R,22R)-27,29-dimethoxy-9,17-diphenyl-3,13,23-trioxa-10,16-diazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-triene

C38H50N2O5 — CID 101079014

IUPAC(4R,9R,17R,22R)-27,29-dimethoxy-9,17-diphenyl-3,13,23-trioxa-10,16-diazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-triene
SMILESCOc1cc2c(OC)c(c1)CO[C@@H]1CCCC[C@]1(c1ccccc1)NCCOCCN[C@@]1(c3ccccc3)CCCC[C@H]1OC2
InChIInChI=1S/C38H50N2O5/c1-41-33-25-29-27-44-34-17-9-11-19-37(34,31-13-5-3-6-14-31)39-21-23-43-24-22-40-38(32-15-7-4-8-16-32)20-12-10-18-35(38)45-28-30(26-33)36(29)42-2/h3-8,13-16,25-26,34-35,39-40H,9-12,17-24,27-28H2,1-2H3/t34-,35-,37-,38-/m1/s1
InChIKeyGHGGLDGSWJBURT-QEZSNJNGSA-N
MW614.83 g/mol
LogP6.62
Rot. Bonds4

About (4R,9R,17R,22R)-27,29-dimethoxy-9,17-diphenyl-3,13,23-trioxa-10,16-diazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-triene

(4R,9R,17R,22R)-27,29-dimethoxy-9,17-diphenyl-3,13,23-trioxa-10,16-diazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-triene (PubChem CID 101079014) has the molecular formula C38H50N2O5 and a molecular weight of 614.83 g/mol. Its IUPAC name is (4R,9R,17R,22R)-27,29-dimethoxy-9,17-diphenyl-3,13,23-trioxa-10,16-diazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-triene.

Molecular Properties

Compound Name(4R,9R,17R,22R)-27,29-dimethoxy-9,17-diphenyl-3,13,23-trioxa-10,16-diazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-triene
PubChem CID101079014
Molecular FormulaC38H50N2O5
Molecular Weight614.83 g/mol
Exact Mass614.37
IUPAC Name(4R,9R,17R,22R)-27,29-dimethoxy-9,17-diphenyl-3,13,23-trioxa-10,16-diazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-triene
SMILESCOc1cc2c(OC)c(c1)CO[C@@H]1CCCC[C@]1(c1ccccc1)NCCOCCN[C@@]1(c3ccccc3)CCCC[C@H]1OC2
InChIInChI=1S/C38H50N2O5/c1-41-33-25-29-27-44-34-17-9-11-19-37(34,31-13-5-3-6-14-31)39-21-23-43-24-22-40-38(32-15-7-4-8-16-32)20-12-10-18-35(38)45-28-30(26-33)36(29)42-2/h3-8,13-16,25-26,34-35,39-40H,9-12,17-24,27-28H2,1-2H3/t34-,35-,37-,38-/m1/s1
InChIKeyGHGGLDGSWJBURT-QEZSNJNGSA-N
XLogP6.62
TPSA70.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.83
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R,9R,17R,22R)-27,29-dimethoxy-9,17-diphenyl-3,13,23-trioxa-10,16-diazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,9R,17R,22R)-27,29-dimethoxy-9,17-diphenyl-3,13,23-trioxa-10,16-diazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-triene?
The IUPAC name of (4R,9R,17R,22R)-27,29-dimethoxy-9,17-diphenyl-3,13,23-trioxa-10,16-diazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-triene (CID 101079014) is (4R,9R,17R,22R)-27,29-dimethoxy-9,17-diphenyl-3,13,23-trioxa-10,16-diazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-triene.
What is the SMILES notation for (4R,9R,17R,22R)-27,29-dimethoxy-9,17-diphenyl-3,13,23-trioxa-10,16-diazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-triene?
The canonical SMILES for (4R,9R,17R,22R)-27,29-dimethoxy-9,17-diphenyl-3,13,23-trioxa-10,16-diazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-triene is COc1cc2c(OC)c(c1)CO[C@@H]1CCCC[C@]1(c1ccccc1)NCCOCCN[C@@]1(c3ccccc3)CCCC[C@H]1OC2.
What is the InChIKey of (4R,9R,17R,22R)-27,29-dimethoxy-9,17-diphenyl-3,13,23-trioxa-10,16-diazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-triene?
The InChIKey is GHGGLDGSWJBURT-QEZSNJNGSA-N. The full InChI is InChI=1S/C38H50N2O5/c1-41-33-25-29-27-44-34-17-9-11-19-37(34,31-13-5-3-6-14-31)39-21-23-43-24-22-40-38(32-15-7-4-8-16-32)20-12-10-18-35(38)45-28-30(26-33)36(29)42-2/h3-8,13-16,25-26,34-35,39-40H,9-12,17-24,27-28H2,1-2H3/t34-,35-,37-,38-/m1/s1.
What are the key properties of (4R,9R,17R,22R)-27,29-dimethoxy-9,17-diphenyl-3,13,23-trioxa-10,16-diazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-triene?
(4R,9R,17R,22R)-27,29-dimethoxy-9,17-diphenyl-3,13,23-trioxa-10,16-diazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-triene has a molecular weight of 614.83 g/mol, XLogP of 6.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9R,17R,22R)-27,29-dimethoxy-9,17-diphenyl-3,13,23-trioxa-10,16-diazatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-triene is sourced from PubChem (CID 101079014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).