[1-[(2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate

C38H46N4O3 — CID 24971026

IUPAC[1-[(2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate
SMILESCC(=O)Oc1cccc2c1[nH]c1c(C3=C[C@@]4(O)CC/C=C\CCCCN5CCC3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)nccc12
InChIInChI=1S/C38H46N4O3/c1-26(43)45-32-15-12-14-28-29-16-19-39-34(35(29)40-33(28)32)30-24-38(44)18-9-5-2-3-6-10-20-41-22-17-31(30)37(25-41)23-27-13-8-4-7-11-21-42(27)36(37)38/h2,5,8,12-16,19,24,27,31,36,40,44H,3-4,6-7,9-11,17-18,20-23,25H2,1H3/b5-2-,13-8-/t27-,31?,36+,37-,38-/m0/s1
InChIKeyHPLGHJKHKJOKPI-YEJNCENTSA-N
MW606.81 g/mol
LogP6.78
Rot. Bonds2

About [1-[(2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate

[1-[(2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate (PubChem CID 24971026) has the molecular formula C38H46N4O3 and a molecular weight of 606.81 g/mol. Its IUPAC name is [1-[(2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate.

Molecular Properties

Compound Name[1-[(2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate
PubChem CID24971026
Molecular FormulaC38H46N4O3
Molecular Weight606.81 g/mol
Exact Mass606.36
IUPAC Name[1-[(2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate
SMILESCC(=O)Oc1cccc2c1[nH]c1c(C3=C[C@@]4(O)CC/C=C\CCCCN5CCC3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)nccc12
InChIInChI=1S/C38H46N4O3/c1-26(43)45-32-15-12-14-28-29-16-19-39-34(35(29)40-33(28)32)30-24-38(44)18-9-5-2-3-6-10-20-41-22-17-31(30)37(25-41)23-27-13-8-4-7-11-21-42(27)36(37)38/h2,5,8,12-16,19,24,27,31,36,40,44H,3-4,6-7,9-11,17-18,20-23,25H2,1H3/b5-2-,13-8-/t27-,31?,36+,37-,38-/m0/s1
InChIKeyHPLGHJKHKJOKPI-YEJNCENTSA-N
XLogP6.78
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.81
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [1-[(2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate?
The IUPAC name of [1-[(2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate (CID 24971026) is [1-[(2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate.
What is the SMILES notation for [1-[(2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate?
The canonical SMILES for [1-[(2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate is CC(=O)Oc1cccc2c1[nH]c1c(C3=C[C@@]4(O)CC/C=C\CCCCN5CCC3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)nccc12.
What is the InChIKey of [1-[(2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate?
The InChIKey is HPLGHJKHKJOKPI-YEJNCENTSA-N. The full InChI is InChI=1S/C38H46N4O3/c1-26(43)45-32-15-12-14-28-29-16-19-39-34(35(29)40-33(28)32)30-24-38(44)18-9-5-2-3-6-10-20-41-22-17-31(30)37(25-41)23-27-13-8-4-7-11-21-42(27)36(37)38/h2,5,8,12-16,19,24,27,31,36,40,44H,3-4,6-7,9-11,17-18,20-23,25H2,1H3/b5-2-,13-8-/t27-,31?,36+,37-,38-/m0/s1.
What are the key properties of [1-[(2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate?
[1-[(2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate has a molecular weight of 606.81 g/mol, XLogP of 6.78, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate is sourced from PubChem (CID 24971026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).