(4S,10S,13S,19S)-2-ethyl-4,19-dimethyl-13-(2-methylpropyl)-23-oxa-3,6,12,15,18,21,22-heptazatricyclo[18.2.1.06,10]tricosa-1(22),20-diene-5,11,14,17-tetrone

C23H37N7O5 — CID 122164897

IUPAC(4S,10S,13S,19S)-2-ethyl-4,19-dimethyl-13-(2-methylpropyl)-23-oxa-3,6,12,15,18,21,22-heptazatricyclo[18.2.1.06,10]tricosa-1(22),20-diene-5,11,14,17-tetrone
SMILESCCC1N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)c2nnc1o2
InChIInChI=1S/C23H37N7O5/c1-6-15-22-29-28-21(35-22)13(4)26-18(31)11-24-19(32)16(10-12(2)3)27-20(33)17-8-7-9-30(17)23(34)14(5)25-15/h12-17,25H,6-11H2,1-5H3,(H,24,32)(H,26,31)(H,27,33)/t13-,14-,15?,16-,17-/m0/s1
InChIKeyZUOONTIPUOXSGF-RYVYUVHZSA-N
MW491.59 g/mol
LogP0.33
Rot. Bonds3

About (4S,10S,13S,19S)-2-ethyl-4,19-dimethyl-13-(2-methylpropyl)-23-oxa-3,6,12,15,18,21,22-heptazatricyclo[18.2.1.06,10]tricosa-1(22),20-diene-5,11,14,17-tetrone

(4S,10S,13S,19S)-2-ethyl-4,19-dimethyl-13-(2-methylpropyl)-23-oxa-3,6,12,15,18,21,22-heptazatricyclo[18.2.1.06,10]tricosa-1(22),20-diene-5,11,14,17-tetrone (PubChem CID 122164897) has the molecular formula C23H37N7O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is (4S,10S,13S,19S)-2-ethyl-4,19-dimethyl-13-(2-methylpropyl)-23-oxa-3,6,12,15,18,21,22-heptazatricyclo[18.2.1.06,10]tricosa-1(22),20-diene-5,11,14,17-tetrone.

Molecular Properties

Compound Name(4S,10S,13S,19S)-2-ethyl-4,19-dimethyl-13-(2-methylpropyl)-23-oxa-3,6,12,15,18,21,22-heptazatricyclo[18.2.1.06,10]tricosa-1(22),20-diene-5,11,14,17-tetrone
PubChem CID122164897
Molecular FormulaC23H37N7O5
Molecular Weight491.59 g/mol
Exact Mass491.29
IUPAC Name(4S,10S,13S,19S)-2-ethyl-4,19-dimethyl-13-(2-methylpropyl)-23-oxa-3,6,12,15,18,21,22-heptazatricyclo[18.2.1.06,10]tricosa-1(22),20-diene-5,11,14,17-tetrone
SMILESCCC1N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)c2nnc1o2
InChIInChI=1S/C23H37N7O5/c1-6-15-22-29-28-21(35-22)13(4)26-18(31)11-24-19(32)16(10-12(2)3)27-20(33)17-8-7-9-30(17)23(34)14(5)25-15/h12-17,25H,6-11H2,1-5H3,(H,24,32)(H,26,31)(H,27,33)/t13-,14-,15?,16-,17-/m0/s1
InChIKeyZUOONTIPUOXSGF-RYVYUVHZSA-N
XLogP0.33
TPSA158.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (4S,10S,13S,19S)-2-ethyl-4,19-dimethyl-13-(2-methylpropyl)-23-oxa-3,6,12,15,18,21,22-heptazatricyclo[18.2.1.06,10]tricosa-1(22),20-diene-5,11,14,17-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,10S,13S,19S)-2-ethyl-4,19-dimethyl-13-(2-methylpropyl)-23-oxa-3,6,12,15,18,21,22-heptazatricyclo[18.2.1.06,10]tricosa-1(22),20-diene-5,11,14,17-tetrone?
The IUPAC name of (4S,10S,13S,19S)-2-ethyl-4,19-dimethyl-13-(2-methylpropyl)-23-oxa-3,6,12,15,18,21,22-heptazatricyclo[18.2.1.06,10]tricosa-1(22),20-diene-5,11,14,17-tetrone (CID 122164897) is (4S,10S,13S,19S)-2-ethyl-4,19-dimethyl-13-(2-methylpropyl)-23-oxa-3,6,12,15,18,21,22-heptazatricyclo[18.2.1.06,10]tricosa-1(22),20-diene-5,11,14,17-tetrone.
What is the SMILES notation for (4S,10S,13S,19S)-2-ethyl-4,19-dimethyl-13-(2-methylpropyl)-23-oxa-3,6,12,15,18,21,22-heptazatricyclo[18.2.1.06,10]tricosa-1(22),20-diene-5,11,14,17-tetrone?
The canonical SMILES for (4S,10S,13S,19S)-2-ethyl-4,19-dimethyl-13-(2-methylpropyl)-23-oxa-3,6,12,15,18,21,22-heptazatricyclo[18.2.1.06,10]tricosa-1(22),20-diene-5,11,14,17-tetrone is CCC1N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)c2nnc1o2.
What is the InChIKey of (4S,10S,13S,19S)-2-ethyl-4,19-dimethyl-13-(2-methylpropyl)-23-oxa-3,6,12,15,18,21,22-heptazatricyclo[18.2.1.06,10]tricosa-1(22),20-diene-5,11,14,17-tetrone?
The InChIKey is ZUOONTIPUOXSGF-RYVYUVHZSA-N. The full InChI is InChI=1S/C23H37N7O5/c1-6-15-22-29-28-21(35-22)13(4)26-18(31)11-24-19(32)16(10-12(2)3)27-20(33)17-8-7-9-30(17)23(34)14(5)25-15/h12-17,25H,6-11H2,1-5H3,(H,24,32)(H,26,31)(H,27,33)/t13-,14-,15?,16-,17-/m0/s1.
What are the key properties of (4S,10S,13S,19S)-2-ethyl-4,19-dimethyl-13-(2-methylpropyl)-23-oxa-3,6,12,15,18,21,22-heptazatricyclo[18.2.1.06,10]tricosa-1(22),20-diene-5,11,14,17-tetrone?
(4S,10S,13S,19S)-2-ethyl-4,19-dimethyl-13-(2-methylpropyl)-23-oxa-3,6,12,15,18,21,22-heptazatricyclo[18.2.1.06,10]tricosa-1(22),20-diene-5,11,14,17-tetrone has a molecular weight of 491.59 g/mol, XLogP of 0.33, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,10S,13S,19S)-2-ethyl-4,19-dimethyl-13-(2-methylpropyl)-23-oxa-3,6,12,15,18,21,22-heptazatricyclo[18.2.1.06,10]tricosa-1(22),20-diene-5,11,14,17-tetrone is sourced from PubChem (CID 122164897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).