18-(1-ethylpyrrolidin-2-yl)-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione

C40H40N2O7 — CID 138509410

IUPAC18-(1-ethylpyrrolidin-2-yl)-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
SMILESCCN1CCCC1c1cc(OCc2ccccc2)c2c(c1OC)CC1CC3Cc4onc(OCc5ccccc5)c4C(=O)C3C(=O)C1=C2O
InChIInChI=1S/C40H40N2O7/c1-3-42-16-10-15-29(42)27-20-30(47-21-23-11-6-4-7-12-23)34-28(39(27)46-2)18-25-17-26-19-31-35(38(45)33(26)36(43)32(25)37(34)44)40(41-49-31)48-22-24-13-8-5-9-14-24/h4-9,11-14,20,25-26,29,33,44H,3,10,15-19,21-22H2,1-2H3
InChIKeyWFWCPFPBWDFHQX-UHFFFAOYSA-N
MW660.77 g/mol
LogP7.08
Rot. Bonds9

About 18-(1-ethylpyrrolidin-2-yl)-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione

18-(1-ethylpyrrolidin-2-yl)-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione (PubChem CID 138509410) has the molecular formula C40H40N2O7 and a molecular weight of 660.77 g/mol. Its IUPAC name is 18-(1-ethylpyrrolidin-2-yl)-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione.

Molecular Properties

Compound Name18-(1-ethylpyrrolidin-2-yl)-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
PubChem CID138509410
Molecular FormulaC40H40N2O7
Molecular Weight660.77 g/mol
Exact Mass660.28
IUPAC Name18-(1-ethylpyrrolidin-2-yl)-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
SMILESCCN1CCCC1c1cc(OCc2ccccc2)c2c(c1OC)CC1CC3Cc4onc(OCc5ccccc5)c4C(=O)C3C(=O)C1=C2O
InChIInChI=1S/C40H40N2O7/c1-3-42-16-10-15-29(42)27-20-30(47-21-23-11-6-4-7-12-23)34-28(39(27)46-2)18-25-17-26-19-31-35(38(45)33(26)36(43)32(25)37(34)44)40(41-49-31)48-22-24-13-8-5-9-14-24/h4-9,11-14,20,25-26,29,33,44H,3,10,15-19,21-22H2,1-2H3
InChIKeyWFWCPFPBWDFHQX-UHFFFAOYSA-N
XLogP7.08
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.77
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 18-(1-ethylpyrrolidin-2-yl)-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(1-ethylpyrrolidin-2-yl)-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?
The IUPAC name of 18-(1-ethylpyrrolidin-2-yl)-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione (CID 138509410) is 18-(1-ethylpyrrolidin-2-yl)-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione.
What is the SMILES notation for 18-(1-ethylpyrrolidin-2-yl)-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?
The canonical SMILES for 18-(1-ethylpyrrolidin-2-yl)-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione is CCN1CCCC1c1cc(OCc2ccccc2)c2c(c1OC)CC1CC3Cc4onc(OCc5ccccc5)c4C(=O)C3C(=O)C1=C2O.
What is the InChIKey of 18-(1-ethylpyrrolidin-2-yl)-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?
The InChIKey is WFWCPFPBWDFHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N2O7/c1-3-42-16-10-15-29(42)27-20-30(47-21-23-11-6-4-7-12-23)34-28(39(27)46-2)18-25-17-26-19-31-35(38(45)33(26)36(43)32(25)37(34)44)40(41-49-31)48-22-24-13-8-5-9-14-24/h4-9,11-14,20,25-26,29,33,44H,3,10,15-19,21-22H2,1-2H3.
What are the key properties of 18-(1-ethylpyrrolidin-2-yl)-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?
18-(1-ethylpyrrolidin-2-yl)-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione has a molecular weight of 660.77 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(1-ethylpyrrolidin-2-yl)-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione is sourced from PubChem (CID 138509410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).