(1S,2R,3R,4S,5S,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-6,19,21-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol

C25H39NO6 — CID 163012960

IUPAC(1S,2R,3R,4S,5S,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-6,19,21-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol
SMILESCCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@@]5([C@@H](OC)[C@H]23)[C@@H]14
InChIInChI=1S/C25H39NO6/c1-6-26-11-22(2)8-7-16(29-4)24-14-9-13-15(28-3)10-23(17(14)18(13)27)25(21(24)26,32-12-31-23)20(30-5)19(22)24/h13-21,27H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,23-,24+,25+/m1/s1
InChIKeyYJGCDYZVPDJIII-VCDUNCIKSA-N
MW449.59 g/mol
LogP1.66
Rot. Bonds4

About (1S,2R,3R,4S,5S,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-6,19,21-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol

(1S,2R,3R,4S,5S,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-6,19,21-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol (PubChem CID 163012960) has the molecular formula C25H39NO6 and a molecular weight of 449.59 g/mol. Its IUPAC name is (1S,2R,3R,4S,5S,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-6,19,21-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol.

Molecular Properties

Compound Name(1S,2R,3R,4S,5S,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-6,19,21-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol
PubChem CID163012960
Molecular FormulaC25H39NO6
Molecular Weight449.59 g/mol
Exact Mass449.28
IUPAC Name(1S,2R,3R,4S,5S,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-6,19,21-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol
SMILESCCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@@]5([C@@H](OC)[C@H]23)[C@@H]14
InChIInChI=1S/C25H39NO6/c1-6-26-11-22(2)8-7-16(29-4)24-14-9-13-15(28-3)10-23(17(14)18(13)27)25(21(24)26,32-12-31-23)20(30-5)19(22)24/h13-21,27H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,23-,24+,25+/m1/s1
InChIKeyYJGCDYZVPDJIII-VCDUNCIKSA-N
XLogP1.66
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,2R,3R,4S,5S,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-6,19,21-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol with MolForge

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Related Compounds

[(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,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
4-O-[(1S,2R,3R,4S,5R,6S,8R,12R,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] 1-O-methyl benzene-1,4-dicarboxylate
CID 57390586
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
(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,9R,10S,13R,16S,17R,18S)-11-ethyl-6,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
CID 163190584
(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,10R,13R,16S,17R,18R)-11-ethyl-4-hydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate
CID 90662012
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
(1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16R,17R,18S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol
CID 131880018

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,5S,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-6,19,21-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol?
The IUPAC name of (1S,2R,3R,4S,5S,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-6,19,21-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol (CID 163012960) is (1S,2R,3R,4S,5S,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-6,19,21-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol.
What is the SMILES notation for (1S,2R,3R,4S,5S,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-6,19,21-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol?
The canonical SMILES for (1S,2R,3R,4S,5S,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-6,19,21-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol is CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@@]5([C@@H](OC)[C@H]23)[C@@H]14.
What is the InChIKey of (1S,2R,3R,4S,5S,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-6,19,21-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol?
The InChIKey is YJGCDYZVPDJIII-VCDUNCIKSA-N. The full InChI is InChI=1S/C25H39NO6/c1-6-26-11-22(2)8-7-16(29-4)24-14-9-13-15(28-3)10-23(17(14)18(13)27)25(21(24)26,32-12-31-23)20(30-5)19(22)24/h13-21,27H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,23-,24+,25+/m1/s1.
What are the key properties of (1S,2R,3R,4S,5S,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-6,19,21-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol?
(1S,2R,3R,4S,5S,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-6,19,21-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol has a molecular weight of 449.59 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,5S,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-6,19,21-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-4-ol is sourced from PubChem (CID 163012960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).