(4S,10S,13S,18S)-2-ethyl-4,18-dimethyl-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

C22H35N7O5 — CID 126707248

IUPAC(4S,10S,13S,18S)-2-ethyl-4,18-dimethyl-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
SMILESCCC1N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)N[C@@H](C)c2nnc1o2
InChIInChI=1S/C22H35N7O5/c1-6-14-20-28-27-19(34-20)12(4)24-22(33)26-17(30)15(10-11(2)3)25-18(31)16-8-7-9-29(16)21(32)13(5)23-14/h11-16,23H,6-10H2,1-5H3,(H,25,31)(H2,24,26,30,33)/t12-,13-,14?,15-,16-/m0/s1
InChIKeyZICQUWMQEFVMHV-PYXZPKTASA-N
MW477.57 g/mol
LogP0.92
Rot. Bonds3

About (4S,10S,13S,18S)-2-ethyl-4,18-dimethyl-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

(4S,10S,13S,18S)-2-ethyl-4,18-dimethyl-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 126707248) has the molecular formula C22H35N7O5 and a molecular weight of 477.57 g/mol. Its IUPAC name is (4S,10S,13S,18S)-2-ethyl-4,18-dimethyl-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(4S,10S,13S,18S)-2-ethyl-4,18-dimethyl-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 CID126707248
Molecular FormulaC22H35N7O5
Molecular Weight477.57 g/mol
Exact Mass477.27
IUPAC Name(4S,10S,13S,18S)-2-ethyl-4,18-dimethyl-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
SMILESCCC1N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)N[C@@H](C)c2nnc1o2
InChIInChI=1S/C22H35N7O5/c1-6-14-20-28-27-19(34-20)12(4)24-22(33)26-17(30)15(10-11(2)3)25-18(31)16-8-7-9-29(16)21(32)13(5)23-14/h11-16,23H,6-10H2,1-5H3,(H,25,31)(H2,24,26,30,33)/t12-,13-,14?,15-,16-/m0/s1
InChIKeyZICQUWMQEFVMHV-PYXZPKTASA-N
XLogP0.92
TPSA158.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (4S,10S,13S,18S)-2-ethyl-4,18-dimethyl-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 (4S,10S,13S,18S)-2-ethyl-4,18-dimethyl-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 (4S,10S,13S,18S)-2-ethyl-4,18-dimethyl-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 126707248) is (4S,10S,13S,18S)-2-ethyl-4,18-dimethyl-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 (4S,10S,13S,18S)-2-ethyl-4,18-dimethyl-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 (4S,10S,13S,18S)-2-ethyl-4,18-dimethyl-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 CCC1N[C@@H](C)C(=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 (4S,10S,13S,18S)-2-ethyl-4,18-dimethyl-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 ZICQUWMQEFVMHV-PYXZPKTASA-N. The full InChI is InChI=1S/C22H35N7O5/c1-6-14-20-28-27-19(34-20)12(4)24-22(33)26-17(30)15(10-11(2)3)25-18(31)16-8-7-9-29(16)21(32)13(5)23-14/h11-16,23H,6-10H2,1-5H3,(H,25,31)(H2,24,26,30,33)/t12-,13-,14?,15-,16-/m0/s1.
What are the key properties of (4S,10S,13S,18S)-2-ethyl-4,18-dimethyl-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?
(4S,10S,13S,18S)-2-ethyl-4,18-dimethyl-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 477.57 g/mol, XLogP of 0.92, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,10S,13S,18S)-2-ethyl-4,18-dimethyl-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 126707248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).