(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

C32H40N2O3 — CID 46886856

IUPAC(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
SMILESC=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)CCCC/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChIInChI=1S/C32H40N2O3/c1-19-10-5-8-15-28(35)32-25(13-9-11-20(2)16-19)30(36)22(4)21(3)29(32)27(34-31(32)37)17-23-18-33-26-14-7-6-12-24(23)26/h6-7,9,12-14,16,18,20-21,25,27,29-30,33,36H,4-5,8,10-11,15,17H2,1-3H3,(H,34,37)/b13-9+,19-16+/t20-,21+,25-,27-,29-,30+,32+/m0/s1
InChIKeyXAJBCVYKJGCQFS-JYYZMZIGSA-N
MW500.68 g/mol
LogP5.67
Rot. Bonds2

About (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

(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 (PubChem CID 46886856) has the molecular formula C32H40N2O3 and a molecular weight of 500.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46886856
Molecular FormulaC32H40N2O3
Molecular Weight500.68 g/mol
Exact Mass500.30
IUPAC Name(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
SMILESC=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)CCCC/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChIInChI=1S/C32H40N2O3/c1-19-10-5-8-15-28(35)32-25(13-9-11-20(2)16-19)30(36)22(4)21(3)29(32)27(34-31(32)37)17-23-18-33-26-14-7-6-12-24(23)26/h6-7,9,12-14,16,18,20-21,25,27,29-30,33,36H,4-5,8,10-11,15,17H2,1-3H3,(H,34,37)/b13-9+,19-16+/t20-,21+,25-,27-,29-,30+,32+/m0/s1
InChIKeyXAJBCVYKJGCQFS-JYYZMZIGSA-N
XLogP5.67
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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,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
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
(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
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,5R,7S,11R,12S,14S,15R,16S)-16-benzyl-12-hydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-diene-2,18-dione
CID 162982058
(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
(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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)CCCC/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is XAJBCVYKJGCQFS-JYYZMZIGSA-N. The full InChI is InChI=1S/C32H40N2O3/c1-19-10-5-8-15-28(35)32-25(13-9-11-20(2)16-19)30(36)22(4)21(3)29(32)27(34-31(32)37)17-23-18-33-26-14-7-6-12-24(23)26/h6-7,9,12-14,16,18,20-21,25,27,29-30,33,36H,4-5,8,10-11,15,17H2,1-3H3,(H,34,37)/b13-9+,19-16+/t20-,21+,25-,27-,29-,30+,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 500.68 g/mol, XLogP of 5.67, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46886856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).