(10S,13S,18S)-2-ethyl-18-methyl-13-(2-methylpropyl)-22-oxa-3,6,12,15,17,20,21-heptazatricyclo[17.2.1.06,10]docosa-1(21),19-diene-5,11,14,16-tetrone

C21H33N7O5 — CID 126707259

IUPAC(10S,13S,18S)-2-ethyl-18-methyl-13-(2-methylpropyl)-22-oxa-3,6,12,15,17,20,21-heptazatricyclo[17.2.1.06,10]docosa-1(21),19-diene-5,11,14,16-tetrone
SMILESCCC1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)N[C@@H](C)c2nnc1o2
InChIInChI=1S/C21H33N7O5/c1-5-13-20-27-26-19(33-20)12(4)23-21(32)25-17(30)14(9-11(2)3)24-18(31)15-7-6-8-28(15)16(29)10-22-13/h11-15,22H,5-10H2,1-4H3,(H,24,31)(H2,23,25,30,32)/t12-,13?,14-,15-/m0/s1
InChIKeyHIHISLMFJDJCHF-AKRBKJBTSA-N
MW463.54 g/mol
LogP0.53
Rot. Bonds3

About (10S,13S,18S)-2-ethyl-18-methyl-13-(2-methylpropyl)-22-oxa-3,6,12,15,17,20,21-heptazatricyclo[17.2.1.06,10]docosa-1(21),19-diene-5,11,14,16-tetrone

(10S,13S,18S)-2-ethyl-18-methyl-13-(2-methylpropyl)-22-oxa-3,6,12,15,17,20,21-heptazatricyclo[17.2.1.06,10]docosa-1(21),19-diene-5,11,14,16-tetrone (PubChem CID 126707259) has the molecular formula C21H33N7O5 and a molecular weight of 463.54 g/mol. Its IUPAC name is (10S,13S,18S)-2-ethyl-18-methyl-13-(2-methylpropyl)-22-oxa-3,6,12,15,17,20,21-heptazatricyclo[17.2.1.06,10]docosa-1(21),19-diene-5,11,14,16-tetrone.

Molecular Properties

Compound Name(10S,13S,18S)-2-ethyl-18-methyl-13-(2-methylpropyl)-22-oxa-3,6,12,15,17,20,21-heptazatricyclo[17.2.1.06,10]docosa-1(21),19-diene-5,11,14,16-tetrone
PubChem CID126707259
Molecular FormulaC21H33N7O5
Molecular Weight463.54 g/mol
Exact Mass463.25
IUPAC Name(10S,13S,18S)-2-ethyl-18-methyl-13-(2-methylpropyl)-22-oxa-3,6,12,15,17,20,21-heptazatricyclo[17.2.1.06,10]docosa-1(21),19-diene-5,11,14,16-tetrone
SMILESCCC1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)N[C@@H](C)c2nnc1o2
InChIInChI=1S/C21H33N7O5/c1-5-13-20-27-26-19(33-20)12(4)23-21(32)25-17(30)14(9-11(2)3)24-18(31)15-7-6-8-28(15)16(29)10-22-13/h11-15,22H,5-10H2,1-4H3,(H,24,31)(H2,23,25,30,32)/t12-,13?,14-,15-/m0/s1
InChIKeyHIHISLMFJDJCHF-AKRBKJBTSA-N
XLogP0.53
TPSA158.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (10S,13S,18S)-2-ethyl-18-methyl-13-(2-methylpropyl)-22-oxa-3,6,12,15,17,20,21-heptazatricyclo[17.2.1.06,10]docosa-1(21),19-diene-5,11,14,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,13S,18S)-2-ethyl-18-methyl-13-(2-methylpropyl)-22-oxa-3,6,12,15,17,20,21-heptazatricyclo[17.2.1.06,10]docosa-1(21),19-diene-5,11,14,16-tetrone?
The IUPAC name of (10S,13S,18S)-2-ethyl-18-methyl-13-(2-methylpropyl)-22-oxa-3,6,12,15,17,20,21-heptazatricyclo[17.2.1.06,10]docosa-1(21),19-diene-5,11,14,16-tetrone (CID 126707259) is (10S,13S,18S)-2-ethyl-18-methyl-13-(2-methylpropyl)-22-oxa-3,6,12,15,17,20,21-heptazatricyclo[17.2.1.06,10]docosa-1(21),19-diene-5,11,14,16-tetrone.
What is the SMILES notation for (10S,13S,18S)-2-ethyl-18-methyl-13-(2-methylpropyl)-22-oxa-3,6,12,15,17,20,21-heptazatricyclo[17.2.1.06,10]docosa-1(21),19-diene-5,11,14,16-tetrone?
The canonical SMILES for (10S,13S,18S)-2-ethyl-18-methyl-13-(2-methylpropyl)-22-oxa-3,6,12,15,17,20,21-heptazatricyclo[17.2.1.06,10]docosa-1(21),19-diene-5,11,14,16-tetrone is CCC1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)N[C@@H](C)c2nnc1o2.
What is the InChIKey of (10S,13S,18S)-2-ethyl-18-methyl-13-(2-methylpropyl)-22-oxa-3,6,12,15,17,20,21-heptazatricyclo[17.2.1.06,10]docosa-1(21),19-diene-5,11,14,16-tetrone?
The InChIKey is HIHISLMFJDJCHF-AKRBKJBTSA-N. The full InChI is InChI=1S/C21H33N7O5/c1-5-13-20-27-26-19(33-20)12(4)23-21(32)25-17(30)14(9-11(2)3)24-18(31)15-7-6-8-28(15)16(29)10-22-13/h11-15,22H,5-10H2,1-4H3,(H,24,31)(H2,23,25,30,32)/t12-,13?,14-,15-/m0/s1.
What are the key properties of (10S,13S,18S)-2-ethyl-18-methyl-13-(2-methylpropyl)-22-oxa-3,6,12,15,17,20,21-heptazatricyclo[17.2.1.06,10]docosa-1(21),19-diene-5,11,14,16-tetrone?
(10S,13S,18S)-2-ethyl-18-methyl-13-(2-methylpropyl)-22-oxa-3,6,12,15,17,20,21-heptazatricyclo[17.2.1.06,10]docosa-1(21),19-diene-5,11,14,16-tetrone has a molecular weight of 463.54 g/mol, XLogP of 0.53, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,18S)-2-ethyl-18-methyl-13-(2-methylpropyl)-22-oxa-3,6,12,15,17,20,21-heptazatricyclo[17.2.1.06,10]docosa-1(21),19-diene-5,11,14,16-tetrone is sourced from PubChem (CID 126707259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).