(1S,2R,3R,4S,5S,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol

C24H37NO6 — CID 163027050

IUPAC(1S,2R,3R,4S,5S,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol
SMILESCCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@]5(C[C@H]23)[C@@H]14
InChIInChI=1S/C24H37NO6/c1-4-25-10-21(11-28-2)6-5-17(26)24-14-7-13-15(29-3)8-22(18(14)19(13)27)23(20(24)25,9-16(21)24)31-12-30-22/h13-20,26-27H,4-12H2,1-3H3/t13-,14-,15+,16-,17+,18-,19+,20-,21+,22-,23-,24-/m1/s1
InChIKeyKQTYZLYEIVFWNS-ZZFWKKAZSA-N
MW435.56 g/mol
LogP1.01
Rot. Bonds4

About (1S,2R,3R,4S,5S,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol

(1S,2R,3R,4S,5S,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol (PubChem CID 163027050) has the molecular formula C24H37NO6 and a molecular weight of 435.56 g/mol. Its IUPAC name is (1S,2R,3R,4S,5S,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol.

Molecular Properties

Compound Name(1S,2R,3R,4S,5S,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol
PubChem CID163027050
Molecular FormulaC24H37NO6
Molecular Weight435.56 g/mol
Exact Mass435.26
IUPAC Name(1S,2R,3R,4S,5S,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol
SMILESCCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@]5(C[C@H]23)[C@@H]14
InChIInChI=1S/C24H37NO6/c1-4-25-10-21(11-28-2)6-5-17(26)24-14-7-13-15(29-3)8-22(18(14)19(13)27)23(20(24)25,9-16(21)24)31-12-30-22/h13-20,26-27H,4-12H2,1-3H3/t13-,14-,15+,16-,17+,18-,19+,20-,21+,22-,23-,24-/m1/s1
InChIKeyKQTYZLYEIVFWNS-ZZFWKKAZSA-N
XLogP1.01
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,2R,3R,4S,5S,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-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,2S,3R,4S,5S,6S,8R,9S,10S,13S,16S,17S)-11-ethyl-8,9,16-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 124775119
(1S,2R,3R,4R,5S,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
CID 162893578
(1S,2R,3R,4S,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
CID 51055156
(1S,2S,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
CID 76965028
(2R,3R,5S,6S,8R,13S,16S,17R,18S)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
CID 165359540
(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,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
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,2S,3S,4S,5R,6R,8S,9R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
CID 162955783
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,5S,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol?
The IUPAC name of (1S,2R,3R,4S,5S,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol (CID 163027050) is (1S,2R,3R,4S,5S,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol.
What is the SMILES notation for (1S,2R,3R,4S,5S,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol?
The canonical SMILES for (1S,2R,3R,4S,5S,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol is CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@]5(C[C@H]23)[C@@H]14.
What is the InChIKey of (1S,2R,3R,4S,5S,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol?
The InChIKey is KQTYZLYEIVFWNS-ZZFWKKAZSA-N. The full InChI is InChI=1S/C24H37NO6/c1-4-25-10-21(11-28-2)6-5-17(26)24-14-7-13-15(29-3)8-22(18(14)19(13)27)23(20(24)25,9-16(21)24)31-12-30-22/h13-20,26-27H,4-12H2,1-3H3/t13-,14-,15+,16-,17+,18-,19+,20-,21+,22-,23-,24-/m1/s1.
What are the key properties of (1S,2R,3R,4S,5S,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol?
(1S,2R,3R,4S,5S,6S,8R,12R,13S,16S,19S,20R)-14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol has a molecular weight of 435.56 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 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,16S,19S,20R)-14-ethyl-6-methoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol is sourced from PubChem (CID 163027050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).