(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

C32H36N2O5 — CID 46209792

IUPAC(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
SMILESC=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C[C@H]2C(=O)C(O)=C(C)[C@@H]2[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChIInChI=1S/C32H36N2O5/c1-15-8-7-10-22-28(36)17(3)16(2)27-24(12-19-14-33-23-11-6-5-9-20(19)23)34-31(39)32(22,27)25(35)13-21-26(15)18(4)29(37)30(21)38/h5-7,9-11,14-16,21-22,24,26-28,33,36-37H,3,8,12-13H2,1-2,4H3,(H,34,39)/b10-7+/t15-,16+,21+,22-,24-,26-,27-,28+,32+/m0/s1
InChIKeyVROGJHMZKMLYET-NKUOSLKNSA-N
MW528.65 g/mol
LogP4.20
Rot. Bonds2

About (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

(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 (PubChem CID 46209792) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46209792
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Name(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
SMILESC=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C[C@H]2C(=O)C(O)=C(C)[C@@H]2[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChIInChI=1S/C32H36N2O5/c1-15-8-7-10-22-28(36)17(3)16(2)27-24(12-19-14-33-23-11-6-5-9-20(19)23)34-31(39)32(22,27)25(35)13-21-26(15)18(4)29(37)30(21)38/h5-7,9-11,14-16,21-22,24,26-28,33,36-37H,3,8,12-13H2,1-2,4H3,(H,34,39)/b10-7+/t15-,16+,21+,22-,24-,26-,27-,28+,32+/m0/s1
InChIKeyVROGJHMZKMLYET-NKUOSLKNSA-N
XLogP4.20
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.20
H-Bond Donors ≤ 54
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,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 with MolForge

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Related Compounds

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
(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
5,14-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,11Z,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(indol-1-id-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.01,18.04,8.014,16]henicosa-6,11-diene-2,5,21-trione
CID 162795525
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,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
(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,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
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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C[C@H]2C(=O)C(O)=C(C)[C@@H]2[C@@H](C)C/C=C/[C@H]3[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is VROGJHMZKMLYET-NKUOSLKNSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-15-8-7-10-22-28(36)17(3)16(2)27-24(12-19-14-33-23-11-6-5-9-20(19)23)34-31(39)32(22,27)25(35)13-21-26(15)18(4)29(37)30(21)38/h5-7,9-11,14-16,21-22,24,26-28,33,36-37H,3,8,12-13H2,1-2,4H3,(H,34,39)/b10-7+/t15-,16+,21+,22-,24-,26-,27-,28+,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 528.65 g/mol, XLogP of 4.20, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46209792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).