(1S,3E,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-18-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,15-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione

C34H42N2O2 — CID 11627627

IUPAC(1S,3E,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-18-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,15-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione
SMILESCC[C@@H]1C(C)=C[C@@H]2/C=C/C[C@H](C)/C=C(\C)CC/C=C/C(=O)[C@]23C(=O)N[C@@H]([C@H](C)c2c[nH]c4ccccc24)[C@H]13
InChIInChI=1S/C34H42N2O2/c1-6-26-23(4)19-25-14-11-13-22(3)18-21(2)12-7-10-17-30(37)34(25)31(26)32(36-33(34)38)24(5)28-20-35-29-16-9-8-15-27(28)29/h8-11,14-20,22,24-26,31-32,35H,6-7,12-13H2,1-5H3,(H,36,38)/b14-11+,17-10+,21-18+/t22-,24+,25-,26+,31-,32-,34+/m0/s1
InChIKeyMMDCZRJSKCICND-PYZWPHHPSA-N
MW510.72 g/mol
LogP7.42
Rot. Bonds3

About (1S,3E,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-18-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,15-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione

(1S,3E,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-18-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,15-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione (PubChem CID 11627627) has the molecular formula C34H42N2O2 and a molecular weight of 510.72 g/mol. Its IUPAC name is (1S,3E,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-18-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,15-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione.

Molecular Properties

Compound Name(1S,3E,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-18-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,15-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione
PubChem CID11627627
Molecular FormulaC34H42N2O2
Molecular Weight510.72 g/mol
Exact Mass510.32
IUPAC Name(1S,3E,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-18-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,15-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione
SMILESCC[C@@H]1C(C)=C[C@@H]2/C=C/C[C@H](C)/C=C(\C)CC/C=C/C(=O)[C@]23C(=O)N[C@@H]([C@H](C)c2c[nH]c4ccccc24)[C@H]13
InChIInChI=1S/C34H42N2O2/c1-6-26-23(4)19-25-14-11-13-22(3)18-21(2)12-7-10-17-30(37)34(25)31(26)32(36-33(34)38)24(5)28-20-35-29-16-9-8-15-27(28)29/h8-11,14-20,22,24-26,31-32,35H,6-7,12-13H2,1-5H3,(H,36,38)/b14-11+,17-10+,21-18+/t22-,24+,25-,26+,31-,32-,34+/m0/s1
InChIKeyMMDCZRJSKCICND-PYZWPHHPSA-N
XLogP7.42
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3E,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-18-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,15-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3E,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-18-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,15-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione?
The IUPAC name of (1S,3E,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-18-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,15-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione (CID 11627627) is (1S,3E,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-18-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,15-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione.
What is the SMILES notation for (1S,3E,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-18-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,15-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione?
The canonical SMILES for (1S,3E,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-18-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,15-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione is CC[C@@H]1C(C)=C[C@@H]2/C=C/C[C@H](C)/C=C(\C)CC/C=C/C(=O)[C@]23C(=O)N[C@@H]([C@H](C)c2c[nH]c4ccccc24)[C@H]13.
What is the InChIKey of (1S,3E,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-18-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,15-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione?
The InChIKey is MMDCZRJSKCICND-PYZWPHHPSA-N. The full InChI is InChI=1S/C34H42N2O2/c1-6-26-23(4)19-25-14-11-13-22(3)18-21(2)12-7-10-17-30(37)34(25)31(26)32(36-33(34)38)24(5)28-20-35-29-16-9-8-15-27(28)29/h8-11,14-20,22,24-26,31-32,35H,6-7,12-13H2,1-5H3,(H,36,38)/b14-11+,17-10+,21-18+/t22-,24+,25-,26+,31-,32-,34+/m0/s1.
What are the key properties of (1S,3E,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-18-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,15-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione?
(1S,3E,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-18-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,15-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione has a molecular weight of 510.72 g/mol, XLogP of 7.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-18-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,15-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione is sourced from PubChem (CID 11627627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).