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

C32H36N2O5 — CID 122180306

IUPAC(1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione
SMILESC/C1=C\[C@@H](C)C/C=C/[C@H]2C=C(CO)[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/C32H36N2O5/c1-18-7-6-8-23-14-22(17-35)20(3)29-26(15-21-16-33-25-10-5-4-9-24(21)25)34-31(39)32(23,29)28(37)12-11-27(36)30(38)19(2)13-18/h4-6,8-14,16,18,20,23,26,29-30,33,35,38H,7,15,17H2,1-3H3,(H,34,39)/b8-6+,12-11+,19-13+/t18-,20+,23-,26-,29-,30+,32+/m0/s1
InChIKeyOAFCJKXDSSCWKG-UHRKVWRISA-N
MW528.65 g/mol
LogP3.59
Rot. Bonds3

About (1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-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-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione (PubChem CID 122180306) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is (1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-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-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione
PubChem CID122180306
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Name(1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione
SMILESC/C1=C\[C@@H](C)C/C=C/[C@H]2C=C(CO)[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/C32H36N2O5/c1-18-7-6-8-23-14-22(17-35)20(3)29-26(15-21-16-33-25-10-5-4-9-24(21)25)34-31(39)32(23,29)28(37)12-11-27(36)30(38)19(2)13-18/h4-6,8-14,16,18,20,23,26,29-30,33,35,38H,7,15,17H2,1-3H3,(H,34,39)/b8-6+,12-11+,19-13+/t18-,20+,23-,26-,29-,30+,32+/m0/s1
InChIKeyOAFCJKXDSSCWKG-UHRKVWRISA-N
XLogP3.59
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 53.59
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 (1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-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-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-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-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione (CID 122180306) is (1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-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-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-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-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione is C/C1=C\[C@@H](C)C/C=C/[C@H]2C=C(CO)[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 (1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione?
The InChIKey is OAFCJKXDSSCWKG-UHRKVWRISA-N. The full InChI is InChI=1S/C32H36N2O5/c1-18-7-6-8-23-14-22(17-35)20(3)29-26(15-21-16-33-25-10-5-4-9-24(21)25)34-31(39)32(23,29)28(37)12-11-27(36)30(38)19(2)13-18/h4-6,8-14,16,18,20,23,26,29-30,33,35,38H,7,15,17H2,1-3H3,(H,34,39)/b8-6+,12-11+,19-13+/t18-,20+,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-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-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-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione has a molecular weight of 528.65 g/mol, XLogP of 3.59, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-15-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione is sourced from PubChem (CID 122180306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).