ethyl (13R,17R)-13-ethyl-17-hydroxy-12,18-dioxo-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2,4,6,8(19),15(20)-pentaene-17-carboxylate

C23H24N2O5 — CID 24853996

IUPACethyl (13R,17R)-13-ethyl-17-hydroxy-12,18-dioxo-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2,4,6,8(19),15(20)-pentaene-17-carboxylate
SMILESCCOC(=O)[C@@]1(O)CC2=C3c4c(c5ccccc5n4C1=O)CCN3C(=O)[C@H](CC)C2
InChIInChI=1S/C23H24N2O5/c1-3-13-11-14-12-23(29,22(28)30-4-2)21(27)25-17-8-6-5-7-15(17)16-9-10-24(20(13)26)18(14)19(16)25/h5-8,13,29H,3-4,9-12H2,1-2H3/t13-,23-/m1/s1
InChIKeyYYTYEDMJCXJHOB-JCQPUDPBSA-N
MW408.45 g/mol
LogP2.51
Rot. Bonds3

About ethyl (13R,17R)-13-ethyl-17-hydroxy-12,18-dioxo-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2,4,6,8(19),15(20)-pentaene-17-carboxylate

ethyl (13R,17R)-13-ethyl-17-hydroxy-12,18-dioxo-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2,4,6,8(19),15(20)-pentaene-17-carboxylate (PubChem CID 24853996) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is ethyl (13R,17R)-13-ethyl-17-hydroxy-12,18-dioxo-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2,4,6,8(19),15(20)-pentaene-17-carboxylate.

Molecular Properties

Compound Nameethyl (13R,17R)-13-ethyl-17-hydroxy-12,18-dioxo-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2,4,6,8(19),15(20)-pentaene-17-carboxylate
PubChem CID24853996
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Nameethyl (13R,17R)-13-ethyl-17-hydroxy-12,18-dioxo-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2,4,6,8(19),15(20)-pentaene-17-carboxylate
SMILESCCOC(=O)[C@@]1(O)CC2=C3c4c(c5ccccc5n4C1=O)CCN3C(=O)[C@H](CC)C2
InChIInChI=1S/C23H24N2O5/c1-3-13-11-14-12-23(29,22(28)30-4-2)21(27)25-17-8-6-5-7-15(17)16-9-10-24(20(13)26)18(14)19(16)25/h5-8,13,29H,3-4,9-12H2,1-2H3/t13-,23-/m1/s1
InChIKeyYYTYEDMJCXJHOB-JCQPUDPBSA-N
XLogP2.51
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (13R,17R)-13-ethyl-17-hydroxy-12,18-dioxo-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2,4,6,8(19),15(20)-pentaene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (13R,17R)-13-ethyl-17-hydroxy-12,18-dioxo-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2,4,6,8(19),15(20)-pentaene-17-carboxylate?
The IUPAC name of ethyl (13R,17R)-13-ethyl-17-hydroxy-12,18-dioxo-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2,4,6,8(19),15(20)-pentaene-17-carboxylate (CID 24853996) is ethyl (13R,17R)-13-ethyl-17-hydroxy-12,18-dioxo-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2,4,6,8(19),15(20)-pentaene-17-carboxylate.
What is the SMILES notation for ethyl (13R,17R)-13-ethyl-17-hydroxy-12,18-dioxo-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2,4,6,8(19),15(20)-pentaene-17-carboxylate?
The canonical SMILES for ethyl (13R,17R)-13-ethyl-17-hydroxy-12,18-dioxo-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2,4,6,8(19),15(20)-pentaene-17-carboxylate is CCOC(=O)[C@@]1(O)CC2=C3c4c(c5ccccc5n4C1=O)CCN3C(=O)[C@H](CC)C2.
What is the InChIKey of ethyl (13R,17R)-13-ethyl-17-hydroxy-12,18-dioxo-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2,4,6,8(19),15(20)-pentaene-17-carboxylate?
The InChIKey is YYTYEDMJCXJHOB-JCQPUDPBSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-3-13-11-14-12-23(29,22(28)30-4-2)21(27)25-17-8-6-5-7-15(17)16-9-10-24(20(13)26)18(14)19(16)25/h5-8,13,29H,3-4,9-12H2,1-2H3/t13-,23-/m1/s1.
What are the key properties of ethyl (13R,17R)-13-ethyl-17-hydroxy-12,18-dioxo-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2,4,6,8(19),15(20)-pentaene-17-carboxylate?
ethyl (13R,17R)-13-ethyl-17-hydroxy-12,18-dioxo-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2,4,6,8(19),15(20)-pentaene-17-carboxylate has a molecular weight of 408.45 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (13R,17R)-13-ethyl-17-hydroxy-12,18-dioxo-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2,4,6,8(19),15(20)-pentaene-17-carboxylate is sourced from PubChem (CID 24853996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).