(19S)-19-ethyl-19-hydroxy-7-methanimidoyl-10-phenylmethoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

C28H23N3O5 — CID 87325434

IUPAC(19S)-19-ethyl-19-hydroxy-7-methanimidoyl-10-phenylmethoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
SMILES[H]/N=C/c1ccc2nc3c(c(OCc4ccccc4)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC
InChIInChI=1S/C28H23N3O5/c1-2-28(34)21-11-23-24-19(13-31(23)26(32)20(21)15-36-27(28)33)25(35-14-16-6-4-3-5-7-16)18-10-17(12-29)8-9-22(18)30-24/h3-12,29,34H,2,13-15H2,1H3/b29-12+/t28-/m0/s1
InChIKeyYWCZSISGWPLEHX-LTKRGEKMSA-N
MW481.51 g/mol
LogP3.66
Rot. Bonds5

About (19S)-19-ethyl-19-hydroxy-7-methanimidoyl-10-phenylmethoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

(19S)-19-ethyl-19-hydroxy-7-methanimidoyl-10-phenylmethoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (PubChem CID 87325434) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is (19S)-19-ethyl-19-hydroxy-7-methanimidoyl-10-phenylmethoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

Molecular Properties

Compound Name(19S)-19-ethyl-19-hydroxy-7-methanimidoyl-10-phenylmethoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
PubChem CID87325434
Molecular FormulaC28H23N3O5
Molecular Weight481.51 g/mol
Exact Mass481.16
IUPAC Name(19S)-19-ethyl-19-hydroxy-7-methanimidoyl-10-phenylmethoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
SMILES[H]/N=C/c1ccc2nc3c(c(OCc4ccccc4)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC
InChIInChI=1S/C28H23N3O5/c1-2-28(34)21-11-23-24-19(13-31(23)26(32)20(21)15-36-27(28)33)25(35-14-16-6-4-3-5-7-16)18-10-17(12-29)8-9-22(18)30-24/h3-12,29,34H,2,13-15H2,1H3/b29-12+/t28-/m0/s1
InChIKeyYWCZSISGWPLEHX-LTKRGEKMSA-N
XLogP3.66
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (19S)-19-ethyl-19-hydroxy-7-methanimidoyl-10-phenylmethoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione 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 (19S)-19-ethyl-19-hydroxy-7-methanimidoyl-10-phenylmethoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The IUPAC name of (19S)-19-ethyl-19-hydroxy-7-methanimidoyl-10-phenylmethoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (CID 87325434) is (19S)-19-ethyl-19-hydroxy-7-methanimidoyl-10-phenylmethoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.
What is the SMILES notation for (19S)-19-ethyl-19-hydroxy-7-methanimidoyl-10-phenylmethoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The canonical SMILES for (19S)-19-ethyl-19-hydroxy-7-methanimidoyl-10-phenylmethoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is [H]/N=C/c1ccc2nc3c(c(OCc4ccccc4)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC.
What is the InChIKey of (19S)-19-ethyl-19-hydroxy-7-methanimidoyl-10-phenylmethoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The InChIKey is YWCZSISGWPLEHX-LTKRGEKMSA-N. The full InChI is InChI=1S/C28H23N3O5/c1-2-28(34)21-11-23-24-19(13-31(23)26(32)20(21)15-36-27(28)33)25(35-14-16-6-4-3-5-7-16)18-10-17(12-29)8-9-22(18)30-24/h3-12,29,34H,2,13-15H2,1H3/b29-12+/t28-/m0/s1.
What are the key properties of (19S)-19-ethyl-19-hydroxy-7-methanimidoyl-10-phenylmethoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
(19S)-19-ethyl-19-hydroxy-7-methanimidoyl-10-phenylmethoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione has a molecular weight of 481.51 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-ethyl-19-hydroxy-7-methanimidoyl-10-phenylmethoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 87325434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).