(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

C26H41NO7 — CID 129374345

IUPAC(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
SMILESCCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@]5([C@H]13)[C@@H](O)[C@H]24
InChIInChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21+,22-,23+,24-,25+,26+/m1/s1
InChIKeyXTLROSDJDZHIIK-GCYYKLKVSA-N
MW479.61 g/mol
LogP1.29
Rot. Bonds6

About (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

(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 (PubChem CID 129374345) has the molecular formula C26H41NO7 and a molecular weight of 479.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129374345
Molecular FormulaC26H41NO7
Molecular Weight479.61 g/mol
Exact Mass479.29
IUPAC Name(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
SMILESCCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@]5([C@H]13)[C@@H](O)[C@H]24
InChIInChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21+,22-,23+,24-,25+,26+/m1/s1
InChIKeyXTLROSDJDZHIIK-GCYYKLKVSA-N
XLogP1.29
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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-4,6,19,21-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
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
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
(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20S,21S)-14-ethyl-21-hydroxy-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-15-one
CID 57390590
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@]5([C@H]13)[C@@H](O)[C@H]24.
What is the InChIKey of (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?
The InChIKey is XTLROSDJDZHIIK-GCYYKLKVSA-N. The full InChI is InChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21+,22-,23+,24-,25+,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.61 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129374345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).