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

C33H38N2O5 — CID 162789536

IUPAC(7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone
SMILESC/C1=C\[C@@H](C)C/C=C/C2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H]([C@H](C)c4c[nH]c5ccccc45)NC(=O)C23C(=O)CCC(=O)C1=O
InChIInChI=1S/C33H38N2O5/c1-17-9-8-11-23-30-32(5,40-30)20(4)27-28(19(3)22-16-34-24-12-7-6-10-21(22)24)35-31(39)33(23,27)26(37)14-13-25(36)29(38)18(2)15-17/h6-8,10-12,15-17,19-20,23,27-28,30,34H,9,13-14H2,1-5H3,(H,35,39)/b11-8+,18-15+/t17-,19+,20-,23?,27-,28-,30-,32+,33?/m0/s1
InChIKeyKPZHIOQEYKRXQD-BOZHUGMMSA-N
MW542.68 g/mol
LogP4.83
Rot. Bonds2

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

(7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone (PubChem CID 162789536) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is (7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone.

Molecular Properties

Compound Name(7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone
PubChem CID162789536
Molecular FormulaC33H38N2O5
Molecular Weight542.68 g/mol
Exact Mass542.28
IUPAC Name(7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone
SMILESC/C1=C\[C@@H](C)C/C=C/C2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H]([C@H](C)c4c[nH]c5ccccc45)NC(=O)C23C(=O)CCC(=O)C1=O
InChIInChI=1S/C33H38N2O5/c1-17-9-8-11-23-30-32(5,40-30)20(4)27-28(19(3)22-16-34-24-12-7-6-10-21(22)24)35-31(39)33(23,27)26(37)14-13-25(36)29(38)18(2)15-17/h6-8,10-12,15-17,19-20,23,27-28,30,34H,9,13-14H2,1-5H3,(H,35,39)/b11-8+,18-15+/t17-,19+,20-,23?,27-,28-,30-,32+,33?/m0/s1
InChIKeyKPZHIOQEYKRXQD-BOZHUGMMSA-N
XLogP4.83
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 54.83
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 (7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-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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Related Compounds

(1R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone
CID 165365998
(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
17-(1H-indol-3-ylmethyl)-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,5,19-trione
CID 78410066
(1S,2S,3R,7S,15S,18R,19R,20S)-2-hydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,11,14,16-tetrone
CID 139585466
(1R,4S,5R,7R,9E,11R,12R,14S,15R,16R,17R)-5-hydroxy-17-(1H-indol-3-ylmethyl)-4-methoxy-7,14,15-trimethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione
CID 98050350
5,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,6,20-trione
CID 162893166
(1R,3R,4Z,8Z,15R,18R,19R,20S)-2,11-dihydroxy-18-(1H-indol-3-ylmethyl)-1,7,9,20-tetramethyl-21-oxa-17-azatetracyclo[16.2.1.03,15.015,19]henicosa-4,8-diene-10,14,16-trione
CID 177495046
(2R,5S,6R,7S,8R,10S,11R,12Z,15S,16Z)-5-(indol-1-id-3-ylmethyl)-7,8,15,17-tetramethyl-3,18-dioxo-9-oxa-4,23-diazapentacyclo[18.2.1.02,6.02,11.08,10]tricosa-1(23),12,16,19,21-pentaen-19-olate
CID 162795529
(1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(5-bromo-1H-indol-3-yl)methyl]-6-hydroxy-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione
CID 53349049
(1R,7E,9S,11E,13R,14S,16S,17R,18S)-14-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,20-dione
CID 46886856
5-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,6,20-trione
CID 163063272
(1R,5S,7E,9S,11E,13R,15R,16S,17R,18S)-5-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,6,14,20-tetrone
CID 139588717

Frequently Asked Questions

What is the IUPAC name of (7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone?
The IUPAC name of (7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone (CID 162789536) is (7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-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 (7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone?
The canonical SMILES for (7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone is C/C1=C\[C@@H](C)C/C=C/C2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H]([C@H](C)c4c[nH]c5ccccc45)NC(=O)C23C(=O)CCC(=O)C1=O.
What is the InChIKey of (7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone?
The InChIKey is KPZHIOQEYKRXQD-BOZHUGMMSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-17-9-8-11-23-30-32(5,40-30)20(4)27-28(19(3)22-16-34-24-12-7-6-10-21(22)24)35-31(39)33(23,27)26(37)14-13-25(36)29(38)18(2)15-17/h6-8,10-12,15-17,19-20,23,27-28,30,34H,9,13-14H2,1-5H3,(H,35,39)/b11-8+,18-15+/t17-,19+,20-,23?,27-,28-,30-,32+,33?/m0/s1.
What are the key properties of (7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone?
(7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-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 542.68 g/mol, XLogP of 4.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-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 162789536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).