(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

C32H38N2O5 — CID 139588717

IUPAC(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
SMILESC/C1=C\[C@@H](C)C/C=C/[C@H]2C(=O)[C@H](C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)CC[C@H](O)C1=O
InChIInChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19-20,23,25-26,28,33,35H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7+,18-14+/t17-,19+,20+,23-,25-,26-,28-,32+/m0/s1
InChIKeyJWENSKTYTHKEIS-MTMCXOIMSA-N
MW530.67 g/mol
LogP4.10
Rot. Bonds2

About (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

(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 (PubChem CID 139588717) has the molecular formula C32H38N2O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139588717
Molecular FormulaC32H38N2O5
Molecular Weight530.67 g/mol
Exact Mass530.28
IUPAC Name(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
SMILESC/C1=C\[C@@H](C)C/C=C/[C@H]2C(=O)[C@H](C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)CC[C@H](O)C1=O
InChIInChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19-20,23,25-26,28,33,35H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7+,18-14+/t17-,19+,20+,23-,25-,26-,28-,32+/m0/s1
InChIKeyJWENSKTYTHKEIS-MTMCXOIMSA-N
XLogP4.10
TPSA116.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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,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
(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
8-(hydroxymethyl)-5-(1H-indol-3-ylmethyl)-7,14,16-trimethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),8,11,15,18-pentaene-3,17-dione
CID 163100379
(1R,4R,8R,9S,11E,13R,14S,16S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatetracyclo[11.7.0.01,17.04,8]icosa-6,11-diene-2,5,20-trione
CID 46209792
(1R,2S,4S,7S,8R,9S,12S,13E,16R,17Z,19R,21S,22S)-19,25,26,27-tetrahydroxy-7-(1H-indol-3-ylmethyl)-9,10,16,18,24-pentamethyl-29-oxa-6-azahexacyclo[20.6.1.02,21.04,8.04,12.023,28]nonacosa-10,13,17,23,25,27-hexaene-3,5,20-trione
CID 163154530
(1R,3Z,6R,7Z,9S,11Z,13R,14S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,5,20-trione
CID 102093916
6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatetracyclo[11.7.0.01,17.04,8]icosa-6,11,15-triene-2,5,20-trione
CID 77141855
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C1=C\[C@@H](C)C/C=C/[C@H]2C(=O)[C@H](C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)CC[C@H](O)C1=O.
What is the InChIKey of (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?
The InChIKey is JWENSKTYTHKEIS-MTMCXOIMSA-N. The full InChI is InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19-20,23,25-26,28,33,35H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7+,18-14+/t17-,19+,20+,23-,25-,26-,28-,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 530.67 g/mol, XLogP of 4.10, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139588717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).