(1S,3E,5S,6R,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-5,6-dihydroxy-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

C34H42N2O4 — CID 11713627

IUPAC(1S,3E,5S,6R,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-5,6-dihydroxy-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)[C@@H](O)[C@@H](O)/C=C/C(=O)[C@]23C(=O)N[C@@H]([C@H](C)c2c[nH]c4ccccc24)[C@H]13
InChIInChI=1S/C34H42N2O4/c1-6-24-20(3)17-23-11-9-10-19(2)16-21(4)32(39)28(37)14-15-29(38)34(23)30(24)31(36-33(34)40)22(5)26-18-35-27-13-8-7-12-25(26)27/h7-9,11-19,22-24,28,30-32,35,37,39H,6,10H2,1-5H3,(H,36,40)/b11-9+,15-14+,21-16+/t19-,22+,23-,24+,28-,30-,31-,32+,34+/m0/s1
InChIKeyHLDZSBBZXQCNRA-CJZHOQCSSA-N
MW542.72 g/mol
LogP5.36
Rot. Bonds3

About (1S,3E,5S,6R,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-5,6-dihydroxy-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,5S,6R,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-5,6-dihydroxy-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 11713627) has the molecular formula C34H42N2O4 and a molecular weight of 542.72 g/mol. Its IUPAC name is (1S,3E,5S,6R,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-5,6-dihydroxy-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,5S,6R,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-5,6-dihydroxy-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 CID11713627
Molecular FormulaC34H42N2O4
Molecular Weight542.72 g/mol
Exact Mass542.31
IUPAC Name(1S,3E,5S,6R,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-5,6-dihydroxy-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)[C@@H](O)[C@@H](O)/C=C/C(=O)[C@]23C(=O)N[C@@H]([C@H](C)c2c[nH]c4ccccc24)[C@H]13
InChIInChI=1S/C34H42N2O4/c1-6-24-20(3)17-23-11-9-10-19(2)16-21(4)32(39)28(37)14-15-29(38)34(23)30(24)31(36-33(34)40)22(5)26-18-35-27-13-8-7-12-25(26)27/h7-9,11-19,22-24,28,30-32,35,37,39H,6,10H2,1-5H3,(H,36,40)/b11-9+,15-14+,21-16+/t19-,22+,23-,24+,28-,30-,31-,32+,34+/m0/s1
InChIKeyHLDZSBBZXQCNRA-CJZHOQCSSA-N
XLogP5.36
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3E,5S,6R,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-5,6-dihydroxy-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,5S,6R,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-5,6-dihydroxy-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,5S,6R,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-5,6-dihydroxy-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 11713627) is (1S,3E,5S,6R,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-5,6-dihydroxy-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,5S,6R,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-5,6-dihydroxy-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,5S,6R,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-5,6-dihydroxy-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)[C@@H](O)[C@@H](O)/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,5S,6R,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-5,6-dihydroxy-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 HLDZSBBZXQCNRA-CJZHOQCSSA-N. The full InChI is InChI=1S/C34H42N2O4/c1-6-24-20(3)17-23-11-9-10-19(2)16-21(4)32(39)28(37)14-15-29(38)34(23)30(24)31(36-33(34)40)22(5)26-18-35-27-13-8-7-12-25(26)27/h7-9,11-19,22-24,28,30-32,35,37,39H,6,10H2,1-5H3,(H,36,40)/b11-9+,15-14+,21-16+/t19-,22+,23-,24+,28-,30-,31-,32+,34+/m0/s1.
What are the key properties of (1S,3E,5S,6R,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-5,6-dihydroxy-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,5S,6R,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-5,6-dihydroxy-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 542.72 g/mol, XLogP of 5.36, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,5S,6R,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-5,6-dihydroxy-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 11713627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).