(5R,14R)-5,14-diethyl-3,16-dioxa-23-thia-6,13-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene-2,7,12,17-tetrone

C22H24N2O6S — CID 11385239

IUPAC(5R,14R)-5,14-diethyl-3,16-dioxa-23-thia-6,13-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene-2,7,12,17-tetrone
SMILESCC[C@@H]1COC(=O)c2cccc(c2)C(=O)OC[C@@H](CC)NC(=O)c2ccc(s2)C(=O)N1
InChIInChI=1S/C22H24N2O6S/c1-3-15-11-29-21(27)13-6-5-7-14(10-13)22(28)30-12-16(4-2)24-20(26)18-9-8-17(31-18)19(25)23-15/h5-10,15-16H,3-4,11-12H2,1-2H3,(H,23,25)(H,24,26)/t15-,16-/m1/s1
InChIKeyWEHZHULCMROUAH-HZPDHXFCSA-N
MW444.51 g/mol
LogP2.79
Rot. Bonds2

About (5R,14R)-5,14-diethyl-3,16-dioxa-23-thia-6,13-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene-2,7,12,17-tetrone

(5R,14R)-5,14-diethyl-3,16-dioxa-23-thia-6,13-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene-2,7,12,17-tetrone (PubChem CID 11385239) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is (5R,14R)-5,14-diethyl-3,16-dioxa-23-thia-6,13-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene-2,7,12,17-tetrone.

Molecular Properties

Compound Name(5R,14R)-5,14-diethyl-3,16-dioxa-23-thia-6,13-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene-2,7,12,17-tetrone
PubChem CID11385239
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name(5R,14R)-5,14-diethyl-3,16-dioxa-23-thia-6,13-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene-2,7,12,17-tetrone
SMILESCC[C@@H]1COC(=O)c2cccc(c2)C(=O)OC[C@@H](CC)NC(=O)c2ccc(s2)C(=O)N1
InChIInChI=1S/C22H24N2O6S/c1-3-15-11-29-21(27)13-6-5-7-14(10-13)22(28)30-12-16(4-2)24-20(26)18-9-8-17(31-18)19(25)23-15/h5-10,15-16H,3-4,11-12H2,1-2H3,(H,23,25)(H,24,26)/t15-,16-/m1/s1
InChIKeyWEHZHULCMROUAH-HZPDHXFCSA-N
XLogP2.79
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5R,14R)-5,14-diethyl-3,16-dioxa-23-thia-6,13-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene-2,7,12,17-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,14R)-5,14-diethyl-3,16-dioxa-23-thia-6,13-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene-2,7,12,17-tetrone?
The IUPAC name of (5R,14R)-5,14-diethyl-3,16-dioxa-23-thia-6,13-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene-2,7,12,17-tetrone (CID 11385239) is (5R,14R)-5,14-diethyl-3,16-dioxa-23-thia-6,13-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene-2,7,12,17-tetrone.
What is the SMILES notation for (5R,14R)-5,14-diethyl-3,16-dioxa-23-thia-6,13-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene-2,7,12,17-tetrone?
The canonical SMILES for (5R,14R)-5,14-diethyl-3,16-dioxa-23-thia-6,13-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene-2,7,12,17-tetrone is CC[C@@H]1COC(=O)c2cccc(c2)C(=O)OC[C@@H](CC)NC(=O)c2ccc(s2)C(=O)N1.
What is the InChIKey of (5R,14R)-5,14-diethyl-3,16-dioxa-23-thia-6,13-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene-2,7,12,17-tetrone?
The InChIKey is WEHZHULCMROUAH-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-3-15-11-29-21(27)13-6-5-7-14(10-13)22(28)30-12-16(4-2)24-20(26)18-9-8-17(31-18)19(25)23-15/h5-10,15-16H,3-4,11-12H2,1-2H3,(H,23,25)(H,24,26)/t15-,16-/m1/s1.
What are the key properties of (5R,14R)-5,14-diethyl-3,16-dioxa-23-thia-6,13-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene-2,7,12,17-tetrone?
(5R,14R)-5,14-diethyl-3,16-dioxa-23-thia-6,13-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene-2,7,12,17-tetrone has a molecular weight of 444.51 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,14R)-5,14-diethyl-3,16-dioxa-23-thia-6,13-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene-2,7,12,17-tetrone is sourced from PubChem (CID 11385239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).