8,16-dimethoxy-7-(methoxymethoxy)-12-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-17-[(4-methoxyphenyl)methoxy]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one

C46H43NO11 — CID 58685468

IUPAC8,16-dimethoxy-7-(methoxymethoxy)-12-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-17-[(4-methoxyphenyl)methoxy]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one
SMILESCOCOc1cc2oc(=O)c3c(c(-c4ccc(OCc5ccc(OC)cc5)c(OC)c4)c4n3CCc3cc(OCc5ccc(OC)cc5)c(OC)cc3-4)c2cc1OC
InChIInChI=1S/C46H43NO11/c1-49-26-57-41-23-36-34(22-39(41)54-6)43-42(30-11-16-35(37(20-30)52-4)55-24-27-7-12-31(50-2)13-8-27)44-33-21-38(53-5)40(56-25-28-9-14-32(51-3)15-10-28)19-29(33)17-18-47(44)45(43)46(48)58-36/h7-16,19-23H,17-18,24-26H2,1-6H3
InChIKeyBHWOXRWEDFJWNL-UHFFFAOYSA-N
MW785.85 g/mol
LogP8.82
Rot. Bonds15

About 8,16-dimethoxy-7-(methoxymethoxy)-12-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-17-[(4-methoxyphenyl)methoxy]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one

8,16-dimethoxy-7-(methoxymethoxy)-12-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-17-[(4-methoxyphenyl)methoxy]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one (PubChem CID 58685468) has the molecular formula C46H43NO11 and a molecular weight of 785.85 g/mol. Its IUPAC name is 8,16-dimethoxy-7-(methoxymethoxy)-12-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-17-[(4-methoxyphenyl)methoxy]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one.

Molecular Properties

Compound Name8,16-dimethoxy-7-(methoxymethoxy)-12-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-17-[(4-methoxyphenyl)methoxy]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one
PubChem CID58685468
Molecular FormulaC46H43NO11
Molecular Weight785.85 g/mol
Exact Mass785.28
IUPAC Name8,16-dimethoxy-7-(methoxymethoxy)-12-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-17-[(4-methoxyphenyl)methoxy]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one
SMILESCOCOc1cc2oc(=O)c3c(c(-c4ccc(OCc5ccc(OC)cc5)c(OC)c4)c4n3CCc3cc(OCc5ccc(OC)cc5)c(OC)cc3-4)c2cc1OC
InChIInChI=1S/C46H43NO11/c1-49-26-57-41-23-36-34(22-39(41)54-6)43-42(30-11-16-35(37(20-30)52-4)55-24-27-7-12-31(50-2)13-8-27)44-33-21-38(53-5)40(56-25-28-9-14-32(51-3)15-10-28)19-29(33)17-18-47(44)45(43)46(48)58-36/h7-16,19-23H,17-18,24-26H2,1-6H3
InChIKeyBHWOXRWEDFJWNL-UHFFFAOYSA-N
XLogP8.82
TPSA118.21 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.85
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 8,16-dimethoxy-7-(methoxymethoxy)-12-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-17-[(4-methoxyphenyl)methoxy]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one with MolForge

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Related Compounds

12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one
CID 58773606
[4-[7,17-bis[[(2S)-2-aminopropanoyl]oxy]-8,16-dimethoxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]-2-methoxyphenyl] (2S)-2-aminopropanoate
CID 58685353
8,16-dimethoxy-12-(3-methoxy-4-phenylmethoxyphenyl)-7,17-bis(phenylmethoxy)-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one
CID 139251127
12-(3,4-dimethoxyphenyl)-7,18-dihydroxy-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one
CID 10076100
7,18-dihydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one;praseodymium
CID 59113950
7,18-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one
CID 5491996
[4-[8,16-dimethoxy-17-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-7-(4-methylpentanoyloxy)-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]-2-methoxyphenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 142859292
[4-[7-formyloxy-8,16-dimethoxy-17-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]-2-methoxyphenyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 89126947
[2-methoxy-4-[8,16,17-trimethoxy-3-oxo-7,18-bis(trifluoromethylsulfonyloxy)-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-12-yl]phenyl] trifluoromethanesulfonate
CID 58685408
12-(3,4-dimethoxyphenyl)-8,16,17-trimethoxy-7-phenylmethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 10897402
[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-5-fluorophenyl] 2-iodoacetate;12-(3-ethoxy-4-methoxyphenyl)-8-fluoro-16,17-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14,16,18-octaen-3-one
CID 157221281
8-(2-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one
CID 66645164

Frequently Asked Questions

What is the IUPAC name of 8,16-dimethoxy-7-(methoxymethoxy)-12-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-17-[(4-methoxyphenyl)methoxy]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one?
The IUPAC name of 8,16-dimethoxy-7-(methoxymethoxy)-12-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-17-[(4-methoxyphenyl)methoxy]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one (CID 58685468) is 8,16-dimethoxy-7-(methoxymethoxy)-12-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-17-[(4-methoxyphenyl)methoxy]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one.
What is the SMILES notation for 8,16-dimethoxy-7-(methoxymethoxy)-12-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-17-[(4-methoxyphenyl)methoxy]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one?
The canonical SMILES for 8,16-dimethoxy-7-(methoxymethoxy)-12-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-17-[(4-methoxyphenyl)methoxy]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one is COCOc1cc2oc(=O)c3c(c(-c4ccc(OCc5ccc(OC)cc5)c(OC)c4)c4n3CCc3cc(OCc5ccc(OC)cc5)c(OC)cc3-4)c2cc1OC.
What is the InChIKey of 8,16-dimethoxy-7-(methoxymethoxy)-12-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-17-[(4-methoxyphenyl)methoxy]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one?
The InChIKey is BHWOXRWEDFJWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43NO11/c1-49-26-57-41-23-36-34(22-39(41)54-6)43-42(30-11-16-35(37(20-30)52-4)55-24-27-7-12-31(50-2)13-8-27)44-33-21-38(53-5)40(56-25-28-9-14-32(51-3)15-10-28)19-29(33)17-18-47(44)45(43)46(48)58-36/h7-16,19-23H,17-18,24-26H2,1-6H3.
What are the key properties of 8,16-dimethoxy-7-(methoxymethoxy)-12-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-17-[(4-methoxyphenyl)methoxy]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one?
8,16-dimethoxy-7-(methoxymethoxy)-12-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-17-[(4-methoxyphenyl)methoxy]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one has a molecular weight of 785.85 g/mol, XLogP of 8.82, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8,16-dimethoxy-7-(methoxymethoxy)-12-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-17-[(4-methoxyphenyl)methoxy]-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one is sourced from PubChem (CID 58685468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).