(1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione

C32H36N2O4 — CID 15043485

IUPAC(1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione
SMILESCC1=C[C@@H]2/C=C/C[C@H](C)/C=C(\C)[C@@H](O)C(=O)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C
InChIInChI=1S/C32H36N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-15,17-18,21,23,26,29-30,33,37H,8,16H2,1-4H3,(H,34,38)/b9-7+,13-12+,20-14+/t18-,21+,23-,26-,29-,30+,32+/m0/s1
InChIKeyXSYISNGSIFFBMR-YGCMOINNSA-N
MW512.65 g/mol
LogP4.62
Rot. Bonds2

About (1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione

(1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione (PubChem CID 15043485) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is (1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione.

Molecular Properties

Compound Name(1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione
PubChem CID15043485
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC Name(1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione
SMILESCC1=C[C@@H]2/C=C/C[C@H](C)/C=C(\C)[C@@H](O)C(=O)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C
InChIInChI=1S/C32H36N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-15,17-18,21,23,26,29-30,33,37H,8,16H2,1-4H3,(H,34,38)/b9-7+,13-12+,20-14+/t18-,21+,23-,26-,29-,30+,32+/m0/s1
InChIKeyXSYISNGSIFFBMR-YGCMOINNSA-N
XLogP4.62
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione?
The IUPAC name of (1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione (CID 15043485) is (1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione.
What is the SMILES notation for (1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione?
The canonical SMILES for (1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione is CC1=C[C@@H]2/C=C/C[C@H](C)/C=C(\C)[C@@H](O)C(=O)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C.
What is the InChIKey of (1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione?
The InChIKey is XSYISNGSIFFBMR-YGCMOINNSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-15,17-18,21,23,26,29-30,33,37H,8,16H2,1-4H3,(H,34,38)/b9-7+,13-12+,20-14+/t18-,21+,23-,26-,29-,30+,32+/m0/s1.
What are the key properties of (1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione?
(1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione has a molecular weight of 512.65 g/mol, XLogP of 4.62, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione is sourced from PubChem (CID 15043485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).