14-ethyl-4,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-6,21-diol

C25H39NO7 — CID 162950182

IUPAC14-ethyl-4,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-6,21-diol
SMILESCCN1CC2(COC)CCC(OC)C34C5CC6C(O)CC7(OCOC7(C(O)C23)C14)C5C6OC
InChIInChI=1S/C25H39NO7/c1-5-26-10-22(11-29-2)7-6-16(30-3)24-14-8-13-15(27)9-23(17(14)18(13)31-4)25(21(24)26,33-12-32-23)20(28)19(22)24/h13-21,27-28H,5-12H2,1-4H3
InChIKeyLPVPZGIMGQGDTR-UHFFFAOYSA-N
MW465.59 g/mol
LogP0.64
Rot. Bonds5

About 14-ethyl-4,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-6,21-diol

14-ethyl-4,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-6,21-diol (PubChem CID 162950182) has the molecular formula C25H39NO7 and a molecular weight of 465.59 g/mol. Its IUPAC name is 14-ethyl-4,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-6,21-diol.

Molecular Properties

Compound Name14-ethyl-4,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-6,21-diol
PubChem CID162950182
Molecular FormulaC25H39NO7
Molecular Weight465.59 g/mol
Exact Mass465.27
IUPAC Name14-ethyl-4,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-6,21-diol
SMILESCCN1CC2(COC)CCC(OC)C34C5CC6C(O)CC7(OCOC7(C(O)C23)C14)C5C6OC
InChIInChI=1S/C25H39NO7/c1-5-26-10-22(11-29-2)7-6-16(30-3)24-14-8-13-15(27)9-23(17(14)18(13)31-4)25(21(24)26,33-12-32-23)20(28)19(22)24/h13-21,27-28H,5-12H2,1-4H3
InChIKeyLPVPZGIMGQGDTR-UHFFFAOYSA-N
XLogP0.64
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 14-ethyl-4,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-6,21-diol with MolForge

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Related Compounds

(1S,2R,3R,4S,5R,6S,8R,12R,13R,16S,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-ol
CID 129374345
(1S,4S,5S,6S,8R,12S,13S,16S,19S,21S)-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-ol
CID 90661717
(1S,2R,3R,4S,5S,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-6,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,21-diol
CID 163084130
14-ethyl-4,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-6,21-diol
CID 14264163
14-ethyl-4,6,19,21-tetramethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane
CID 14059164
14-ethyl-4,6-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-19,21-diol
CID 162894891
(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-4,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-6,8,9-triol
CID 162990182
[(1S,2R,3R,4R,5S,6R,8S,12R,13S,16R,19S,20S,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 125039019
[(1S,2R,3R,4S,5R,6S,8R,12R,13S,16S,20R,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 177477502
[(6S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 42622685
[(2R,3R,4S,5S,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] acetate
CID 171360539
(1S,2R,3R,4R,5R,6R,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol
CID 162942615

Frequently Asked Questions

What is the IUPAC name of 14-ethyl-4,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-6,21-diol?
The IUPAC name of 14-ethyl-4,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-6,21-diol (CID 162950182) is 14-ethyl-4,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-6,21-diol.
What is the SMILES notation for 14-ethyl-4,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-6,21-diol?
The canonical SMILES for 14-ethyl-4,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-6,21-diol is CCN1CC2(COC)CCC(OC)C34C5CC6C(O)CC7(OCOC7(C(O)C23)C14)C5C6OC.
What is the InChIKey of 14-ethyl-4,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-6,21-diol?
The InChIKey is LPVPZGIMGQGDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO7/c1-5-26-10-22(11-29-2)7-6-16(30-3)24-14-8-13-15(27)9-23(17(14)18(13)31-4)25(21(24)26,33-12-32-23)20(28)19(22)24/h13-21,27-28H,5-12H2,1-4H3.
What are the key properties of 14-ethyl-4,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-6,21-diol?
14-ethyl-4,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-6,21-diol has a molecular weight of 465.59 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-ethyl-4,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-6,21-diol is sourced from PubChem (CID 162950182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).