3-(17,25-dimethyl-8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15(20),16,18,23,25-dodecaen-21-yl)xanthen-9-one

C39H27NO3 — CID 121420467

IUPAC3-(17,25-dimethyl-8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15(20),16,18,23,25-dodecaen-21-yl)xanthen-9-one
SMILESCc1ccc2c(c1)-c1ccccc1Oc1ccccc1-c1cc(C)ccc1N2c1ccc2c(=O)c3ccccc3oc2c1
InChIInChI=1S/C39H27NO3/c1-24-15-19-33-31(21-24)27-9-3-6-12-35(27)42-36-13-7-4-10-28(36)32-22-25(2)16-20-34(32)40(33)26-17-18-30-38(23-26)43-37-14-8-5-11-29(37)39(30)41/h3-23H,1-2H3
InChIKeyAFOLPRILCVLXEY-UHFFFAOYSA-N
MW557.65 g/mol
LogP10.47
Rot. Bonds1

About 3-(17,25-dimethyl-8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15(20),16,18,23,25-dodecaen-21-yl)xanthen-9-one

3-(17,25-dimethyl-8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15(20),16,18,23,25-dodecaen-21-yl)xanthen-9-one (PubChem CID 121420467) has the molecular formula C39H27NO3 and a molecular weight of 557.65 g/mol. Its IUPAC name is 3-(17,25-dimethyl-8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15(20),16,18,23,25-dodecaen-21-yl)xanthen-9-one.

Molecular Properties

Compound Name3-(17,25-dimethyl-8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15(20),16,18,23,25-dodecaen-21-yl)xanthen-9-one
PubChem CID121420467
Molecular FormulaC39H27NO3
Molecular Weight557.65 g/mol
Exact Mass557.20
IUPAC Name3-(17,25-dimethyl-8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15(20),16,18,23,25-dodecaen-21-yl)xanthen-9-one
SMILESCc1ccc2c(c1)-c1ccccc1Oc1ccccc1-c1cc(C)ccc1N2c1ccc2c(=O)c3ccccc3oc2c1
InChIInChI=1S/C39H27NO3/c1-24-15-19-33-31(21-24)27-9-3-6-12-35(27)42-36-13-7-4-10-28(36)32-22-25(2)16-20-34(32)40(33)26-17-18-30-38(23-26)43-37-14-8-5-11-29(37)39(30)41/h3-23H,1-2H3
InChIKeyAFOLPRILCVLXEY-UHFFFAOYSA-N
XLogP10.47
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(17,25-dimethyl-8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15(20),16,18,23,25-dodecaen-21-yl)xanthen-9-one?
The IUPAC name of 3-(17,25-dimethyl-8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15(20),16,18,23,25-dodecaen-21-yl)xanthen-9-one (CID 121420467) is 3-(17,25-dimethyl-8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15(20),16,18,23,25-dodecaen-21-yl)xanthen-9-one.
What is the SMILES notation for 3-(17,25-dimethyl-8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15(20),16,18,23,25-dodecaen-21-yl)xanthen-9-one?
The canonical SMILES for 3-(17,25-dimethyl-8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15(20),16,18,23,25-dodecaen-21-yl)xanthen-9-one is Cc1ccc2c(c1)-c1ccccc1Oc1ccccc1-c1cc(C)ccc1N2c1ccc2c(=O)c3ccccc3oc2c1.
What is the InChIKey of 3-(17,25-dimethyl-8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15(20),16,18,23,25-dodecaen-21-yl)xanthen-9-one?
The InChIKey is AFOLPRILCVLXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27NO3/c1-24-15-19-33-31(21-24)27-9-3-6-12-35(27)42-36-13-7-4-10-28(36)32-22-25(2)16-20-34(32)40(33)26-17-18-30-38(23-26)43-37-14-8-5-11-29(37)39(30)41/h3-23H,1-2H3.
What are the key properties of 3-(17,25-dimethyl-8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15(20),16,18,23,25-dodecaen-21-yl)xanthen-9-one?
3-(17,25-dimethyl-8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15(20),16,18,23,25-dodecaen-21-yl)xanthen-9-one has a molecular weight of 557.65 g/mol, XLogP of 10.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(17,25-dimethyl-8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15(20),16,18,23,25-dodecaen-21-yl)xanthen-9-one is sourced from PubChem (CID 121420467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).