(1R,7Z,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16-trimethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone

C34H40N2O5 — CID 163054131

IUPAC(1R,7Z,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16-trimethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone
SMILESCC[C@H]1[C@H]2[C@H]([C@H](C)c3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)CCC(=O)C(=O)/C(C)=C\[C@@H](C)C/C=C/[C@H]3[C@@H]2O[C@]12C
InChIInChI=1S/C34H40N2O5/c1-6-23-28-29(20(4)22-17-35-25-13-8-7-11-21(22)25)36-32(40)34(28)24(31-33(23,5)41-31)12-9-10-18(2)16-19(3)30(39)26(37)14-15-27(34)38/h7-9,11-13,16-18,20,23-24,28-29,31,35H,6,10,14-15H2,1-5H3,(H,36,40)/b12-9+,19-16-/t18-,20+,23-,24-,28-,29-,31-,33+,34+/m0/s1
InChIKeyLUGZLGYIMRDLBT-WXKXMYPDSA-N
MW556.70 g/mol
LogP5.22
Rot. Bonds3

About (1R,7Z,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16-trimethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone

(1R,7Z,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16-trimethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone (PubChem CID 163054131) has the molecular formula C34H40N2O5 and a molecular weight of 556.70 g/mol. Its IUPAC name is (1R,7Z,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16-trimethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone.

Molecular Properties

Compound Name(1R,7Z,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16-trimethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone
PubChem CID163054131
Molecular FormulaC34H40N2O5
Molecular Weight556.70 g/mol
Exact Mass556.29
IUPAC Name(1R,7Z,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16-trimethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone
SMILESCC[C@H]1[C@H]2[C@H]([C@H](C)c3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)CCC(=O)C(=O)/C(C)=C\[C@@H](C)C/C=C/[C@H]3[C@@H]2O[C@]12C
InChIInChI=1S/C34H40N2O5/c1-6-23-28-29(20(4)22-17-35-25-13-8-7-11-21(22)25)36-32(40)34(28)24(31-33(23,5)41-31)12-9-10-18(2)16-19(3)30(39)26(37)14-15-27(34)38/h7-9,11-13,16-18,20,23-24,28-29,31,35H,6,10,14-15H2,1-5H3,(H,36,40)/b12-9+,19-16-/t18-,20+,23-,24-,28-,29-,31-,33+,34+/m0/s1
InChIKeyLUGZLGYIMRDLBT-WXKXMYPDSA-N
XLogP5.22
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,7Z,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16-trimethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7Z,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16-trimethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone?
The IUPAC name of (1R,7Z,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16-trimethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone (CID 163054131) is (1R,7Z,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16-trimethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone.
What is the SMILES notation for (1R,7Z,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16-trimethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone?
The canonical SMILES for (1R,7Z,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16-trimethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone is CC[C@H]1[C@H]2[C@H]([C@H](C)c3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)CCC(=O)C(=O)/C(C)=C\[C@@H](C)C/C=C/[C@H]3[C@@H]2O[C@]12C.
What is the InChIKey of (1R,7Z,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16-trimethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone?
The InChIKey is LUGZLGYIMRDLBT-WXKXMYPDSA-N. The full InChI is InChI=1S/C34H40N2O5/c1-6-23-28-29(20(4)22-17-35-25-13-8-7-11-21(22)25)36-32(40)34(28)24(31-33(23,5)41-31)12-9-10-18(2)16-19(3)30(39)26(37)14-15-27(34)38/h7-9,11-13,16-18,20,23-24,28-29,31,35H,6,10,14-15H2,1-5H3,(H,36,40)/b12-9+,19-16-/t18-,20+,23-,24-,28-,29-,31-,33+,34+/m0/s1.
What are the key properties of (1R,7Z,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16-trimethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone?
(1R,7Z,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16-trimethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone has a molecular weight of 556.70 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7Z,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16-trimethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone is sourced from PubChem (CID 163054131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).