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

C32H38N2O6 — CID 11261310

IUPAC(1R,3E,6R,7E,9S,11E,13R,14S,15R,16S,17R,18S)-6,14,15-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione
SMILESC/C1=C\[C@@H](C)C/C=C/[C@H]2[C@H](O)[C@](C)(O)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)/C=C/C(=O)[C@@H]1O
InChIInChI=1S/C32H38N2O6/c1-17-8-7-10-22-29(38)31(4,40)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(39)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37-38,40H,8,15H2,1-4H3,(H,34,39)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1
InChIKeyGXXPQGPTEVHUTJ-VOXRAUTJSA-N
MW546.66 g/mol
LogP2.79
Rot. Bonds2

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

(1R,3E,6R,7E,9S,11E,13R,14S,15R,16S,17R,18S)-6,14,15-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione (PubChem CID 11261310) has the molecular formula C32H38N2O6 and a molecular weight of 546.66 g/mol. Its IUPAC name is (1R,3E,6R,7E,9S,11E,13R,14S,15R,16S,17R,18S)-6,14,15-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione.

Molecular Properties

Compound Name(1R,3E,6R,7E,9S,11E,13R,14S,15R,16S,17R,18S)-6,14,15-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione
PubChem CID11261310
Molecular FormulaC32H38N2O6
Molecular Weight546.66 g/mol
Exact Mass546.27
IUPAC Name(1R,3E,6R,7E,9S,11E,13R,14S,15R,16S,17R,18S)-6,14,15-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione
SMILESC/C1=C\[C@@H](C)C/C=C/[C@H]2[C@H](O)[C@](C)(O)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)/C=C/C(=O)[C@@H]1O
InChIInChI=1S/C32H38N2O6/c1-17-8-7-10-22-29(38)31(4,40)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(39)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37-38,40H,8,15H2,1-4H3,(H,34,39)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1
InChIKeyGXXPQGPTEVHUTJ-VOXRAUTJSA-N
XLogP2.79
TPSA139.72 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 52.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3E,6R,7E,9S,11E,13R,14S,15R,16S,17R,18S)-6,14,15-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione?
The IUPAC name of (1R,3E,6R,7E,9S,11E,13R,14S,15R,16S,17R,18S)-6,14,15-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione (CID 11261310) is (1R,3E,6R,7E,9S,11E,13R,14S,15R,16S,17R,18S)-6,14,15-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione.
What is the SMILES notation for (1R,3E,6R,7E,9S,11E,13R,14S,15R,16S,17R,18S)-6,14,15-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione?
The canonical SMILES for (1R,3E,6R,7E,9S,11E,13R,14S,15R,16S,17R,18S)-6,14,15-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione is C/C1=C\[C@@H](C)C/C=C/[C@H]2[C@H](O)[C@](C)(O)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)/C=C/C(=O)[C@@H]1O.
What is the InChIKey of (1R,3E,6R,7E,9S,11E,13R,14S,15R,16S,17R,18S)-6,14,15-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione?
The InChIKey is GXXPQGPTEVHUTJ-VOXRAUTJSA-N. The full InChI is InChI=1S/C32H38N2O6/c1-17-8-7-10-22-29(38)31(4,40)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(39)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37-38,40H,8,15H2,1-4H3,(H,34,39)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1.
What are the key properties of (1R,3E,6R,7E,9S,11E,13R,14S,15R,16S,17R,18S)-6,14,15-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione?
(1R,3E,6R,7E,9S,11E,13R,14S,15R,16S,17R,18S)-6,14,15-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione has a molecular weight of 546.66 g/mol, XLogP of 2.79, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,6R,7E,9S,11E,13R,14S,15R,16S,17R,18S)-6,14,15-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione is sourced from PubChem (CID 11261310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).