(1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol

C22H35NO6 — CID 123132013

IUPAC(1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol
SMILESCOC[C@]12CC[C@H](OC)[C@]34C(NC1)[C@H]([C@H](O)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O
InChIInChI=1S/C22H35NO6/c1-27-9-20-5-4-13(29-3)22-11-6-10-12(28-2)7-21(26,14(11)16(10)24)15(17(25)18(20)22)19(22)23-8-20/h10-19,23-26H,4-9H2,1-3H3/t10-,11-,12+,13+,14-,15+,16+,17+,18-,19?,20+,21-,22+/m1/s1
InChIKeyPDABPTYWNOHVBF-NIAAMCKKSA-N
MW409.52 g/mol
LogP-0.23
Rot. Bonds4

About (1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol

(1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol (PubChem CID 123132013) has the molecular formula C22H35NO6 and a molecular weight of 409.52 g/mol. Its IUPAC name is (1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol.

Molecular Properties

Compound Name(1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol
PubChem CID123132013
Molecular FormulaC22H35NO6
Molecular Weight409.52 g/mol
Exact Mass409.25
IUPAC Name(1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol
SMILESCOC[C@]12CC[C@H](OC)[C@]34C(NC1)[C@H]([C@H](O)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O
InChIInChI=1S/C22H35NO6/c1-27-9-20-5-4-13(29-3)22-11-6-10-12(28-2)7-21(26,14(11)16(10)24)15(17(25)18(20)22)19(22)23-8-20/h10-19,23-26H,4-9H2,1-3H3/t10-,11-,12+,13+,14-,15+,16+,17+,18-,19?,20+,21-,22+/m1/s1
InChIKeyPDABPTYWNOHVBF-NIAAMCKKSA-N
XLogP-0.23
TPSA100.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6S,8R,10R,13S,16S,17R,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
CID 146166700
(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
(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,3S,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-13-(hydroxymethyl)-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
CID 162985256
8-ethoxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol
CID 15628248
(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
(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
(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,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,4S,5S)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,6,8-triol
CID 162420180
(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 (1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol?
The IUPAC name of (1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol (CID 123132013) is (1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol.
What is the SMILES notation for (1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol?
The canonical SMILES for (1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol is COC[C@]12CC[C@H](OC)[C@]34C(NC1)[C@H]([C@H](O)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O.
What is the InChIKey of (1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol?
The InChIKey is PDABPTYWNOHVBF-NIAAMCKKSA-N. The full InChI is InChI=1S/C22H35NO6/c1-27-9-20-5-4-13(29-3)22-11-6-10-12(28-2)7-21(26,14(11)16(10)24)15(17(25)18(20)22)19(22)23-8-20/h10-19,23-26H,4-9H2,1-3H3/t10-,11-,12+,13+,14-,15+,16+,17+,18-,19?,20+,21-,22+/m1/s1.
What are the key properties of (1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol?
(1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol has a molecular weight of 409.52 g/mol, XLogP of -0.23, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol is sourced from PubChem (CID 123132013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).