(2R,5S,11S,14S,18E)-2,11-dimethyl-14-(2-phenylethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone

C33H37N5O5 — CID 72694494

IUPAC(2R,5S,11S,14S,18E)-2,11-dimethyl-14-(2-phenylethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
SMILESC[C@@H]1NC(=O)[C@H](CCc2ccccc2)NC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C33H37N5O5/c1-21-32(41)38-17-7-11-29(37-38)33(42)43-22(2)24-14-15-25-20-34-27(19-26(25)18-24)10-6-12-30(39)36-28(31(40)35-21)16-13-23-8-4-3-5-9-23/h3-6,8-10,14-15,18-22,28-29,37H,7,11-13,16-17H2,1-2H3,(H,35,40)(H,36,39)/b10-6+/t21-,22+,28-,29-/m0/s1
InChIKeyXZKPXUNICKXJPS-HLFOJHDYSA-N
MW583.69 g/mol
LogP3.37
Rot. Bonds3

About (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(2-phenylethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone

(2R,5S,11S,14S,18E)-2,11-dimethyl-14-(2-phenylethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (PubChem CID 72694494) has the molecular formula C33H37N5O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(2-phenylethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11S,14S,18E)-2,11-dimethyl-14-(2-phenylethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
PubChem CID72694494
Molecular FormulaC33H37N5O5
Molecular Weight583.69 g/mol
Exact Mass583.28
IUPAC Name(2R,5S,11S,14S,18E)-2,11-dimethyl-14-(2-phenylethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
SMILESC[C@@H]1NC(=O)[C@H](CCc2ccccc2)NC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C33H37N5O5/c1-21-32(41)38-17-7-11-29(37-38)33(42)43-22(2)24-14-15-25-20-34-27(19-26(25)18-24)10-6-12-30(39)36-28(31(40)35-21)16-13-23-8-4-3-5-9-23/h3-6,8-10,14-15,18-22,28-29,37H,7,11-13,16-17H2,1-2H3,(H,35,40)(H,36,39)/b10-6+/t21-,22+,28-,29-/m0/s1
InChIKeyXZKPXUNICKXJPS-HLFOJHDYSA-N
XLogP3.37
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(2-phenylethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-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 (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(2-phenylethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(2-phenylethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (CID 72694494) is (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(2-phenylethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(2-phenylethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(2-phenylethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone is C[C@@H]1NC(=O)[C@H](CCc2ccccc2)NC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O.
What is the InChIKey of (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(2-phenylethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
The InChIKey is XZKPXUNICKXJPS-HLFOJHDYSA-N. The full InChI is InChI=1S/C33H37N5O5/c1-21-32(41)38-17-7-11-29(37-38)33(42)43-22(2)24-14-15-25-20-34-27(19-26(25)18-24)10-6-12-30(39)36-28(31(40)35-21)16-13-23-8-4-3-5-9-23/h3-6,8-10,14-15,18-22,28-29,37H,7,11-13,16-17H2,1-2H3,(H,35,40)(H,36,39)/b10-6+/t21-,22+,28-,29-/m0/s1.
What are the key properties of (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(2-phenylethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
(2R,5S,11S,14S,18E)-2,11-dimethyl-14-(2-phenylethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone has a molecular weight of 583.69 g/mol, XLogP of 3.37, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(2-phenylethyl)-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 72694494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).