(10S,13S,19S)-2-ethyl-19-methyl-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

C22H35N7O5 — CID 122164915

IUPAC(10S,13S,19S)-2-ethyl-19-methyl-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
SMILESCCC1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)c2nnc1o2
InChIInChI=1S/C22H35N7O5/c1-5-14-22-28-27-21(34-22)13(4)25-17(30)10-24-19(32)15(9-12(2)3)26-20(33)16-7-6-8-29(16)18(31)11-23-14/h12-16,23H,5-11H2,1-4H3,(H,24,32)(H,25,30)(H,26,33)/t13-,14?,15-,16-/m0/s1
InChIKeyHQUFKOKUPLRBCY-PBBYBOOSSA-N
MW477.57 g/mol
LogP-0.06
Rot. Bonds3

About (10S,13S,19S)-2-ethyl-19-methyl-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

(10S,13S,19S)-2-ethyl-19-methyl-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 122164915) has the molecular formula C22H35N7O5 and a molecular weight of 477.57 g/mol. Its IUPAC name is (10S,13S,19S)-2-ethyl-19-methyl-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(10S,13S,19S)-2-ethyl-19-methyl-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 CID122164915
Molecular FormulaC22H35N7O5
Molecular Weight477.57 g/mol
Exact Mass477.27
IUPAC Name(10S,13S,19S)-2-ethyl-19-methyl-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
SMILESCCC1NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)c2nnc1o2
InChIInChI=1S/C22H35N7O5/c1-5-14-22-28-27-21(34-22)13(4)25-17(30)10-24-19(32)15(9-12(2)3)26-20(33)16-7-6-8-29(16)18(31)11-23-14/h12-16,23H,5-11H2,1-4H3,(H,24,32)(H,25,30)(H,26,33)/t13-,14?,15-,16-/m0/s1
InChIKeyHQUFKOKUPLRBCY-PBBYBOOSSA-N
XLogP-0.06
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 ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (10S,13S,19S)-2-ethyl-19-methyl-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

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Frequently Asked Questions

What is the IUPAC name of (10S,13S,19S)-2-ethyl-19-methyl-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 (10S,13S,19S)-2-ethyl-19-methyl-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 122164915) is (10S,13S,19S)-2-ethyl-19-methyl-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 (10S,13S,19S)-2-ethyl-19-methyl-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 (10S,13S,19S)-2-ethyl-19-methyl-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 CCC1NCC(=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 (10S,13S,19S)-2-ethyl-19-methyl-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 HQUFKOKUPLRBCY-PBBYBOOSSA-N. The full InChI is InChI=1S/C22H35N7O5/c1-5-14-22-28-27-21(34-22)13(4)25-17(30)10-24-19(32)15(9-12(2)3)26-20(33)16-7-6-8-29(16)18(31)11-23-14/h12-16,23H,5-11H2,1-4H3,(H,24,32)(H,25,30)(H,26,33)/t13-,14?,15-,16-/m0/s1.
What are the key properties of (10S,13S,19S)-2-ethyl-19-methyl-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?
(10S,13S,19S)-2-ethyl-19-methyl-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 477.57 g/mol, XLogP of -0.06, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,19S)-2-ethyl-19-methyl-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 122164915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).