(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

C24H39NO6 — CID 146166700

IUPAC(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
SMILESCOC[C@@]12CCC(OC)C34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)C(C(OC)[C@@H]31)[C@H]4N(C)C2
InChIInChI=1S/C24H39NO6/c1-25-10-22(11-28-2)7-6-15(30-4)24-13-8-12-14(29-3)9-23(27,16(13)18(12)26)17(21(24)25)19(31-5)20(22)24/h12-21,26-27H,6-11H2,1-5H3/t12-,13-,14+,15?,16-,17?,18+,19?,20-,21-,22+,23-,24?/m1/s1
InChIKeyTYYWGCFPDCCBFN-SCLGDYBXSA-N
MW437.58 g/mol
LogP0.77
Rot. Bonds5

About (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

(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 (PubChem CID 146166700) has the molecular formula C24H39NO6 and a molecular weight of 437.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146166700
Molecular FormulaC24H39NO6
Molecular Weight437.58 g/mol
Exact Mass437.28
IUPAC Name(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
SMILESCOC[C@@]12CCC(OC)C34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)C(C(OC)[C@@H]31)[C@H]4N(C)C2
InChIInChI=1S/C24H39NO6/c1-25-10-22(11-28-2)7-6-15(30-4)24-13-8-12-14(29-3)9-23(27,16(13)18(12)26)17(21(24)25)19(31-5)20(22)24/h12-21,26-27H,6-11H2,1-5H3/t12-,13-,14+,15?,16-,17?,18+,19?,20-,21-,22+,23-,24?/m1/s1
InChIKeyTYYWGCFPDCCBFN-SCLGDYBXSA-N
XLogP0.77
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[C@@]12CCC(OC)C34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)C(C(OC)[C@@H]31)[C@H]4N(C)C2.
What is the InChIKey of (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?
The InChIKey is TYYWGCFPDCCBFN-SCLGDYBXSA-N. The full InChI is InChI=1S/C24H39NO6/c1-25-10-22(11-28-2)7-6-15(30-4)24-13-8-12-14(29-3)9-23(27,16(13)18(12)26)17(21(24)25)19(31-5)20(22)24/h12-21,26-27H,6-11H2,1-5H3/t12-,13-,14+,15?,16-,17?,18+,19?,20-,21-,22+,23-,24?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 437.58 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146166700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).