(1S,2R,3S,4R,5R,6R,7S,8R,9S,10S,13S,14S,16R,17S,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol

C24H39NO9 — CID 125181584

IUPAC(1S,2R,3S,4R,5R,6R,7S,8R,9S,10S,13S,14S,16R,17S,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
SMILESCOC[C@@]12CN(C)[C@H]3[C@H]4[C@H](OC)[C@H]1[C@]3([C@@H]1C[C@@]3(O)[C@H](O)[C@H]1[C@]4(O)[C@@H](O)[C@H]3OC)[C@H](OC)C[C@@H]2O
InChIInChI=1S/C24H39NO9/c1-25-8-21(9-31-2)11(26)6-12(32-3)23-10-7-22(29)18(27)13(10)24(30,19(28)20(22)34-5)14(17(23)25)15(33-4)16(21)23/h10-20,26-30H,6-9H2,1-5H3/t10-,11+,12-,13+,14-,15+,16-,17+,18-,19+,20-,21-,22-,23+,24-/m1/s1
InChIKeyGQRPJUIKGLHLLN-WFJOBPSHSA-N
MW485.57 g/mol
LogP-2.18
Rot. Bonds5

About (1S,2R,3S,4R,5R,6R,7S,8R,9S,10S,13S,14S,16R,17S,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol

(1S,2R,3S,4R,5R,6R,7S,8R,9S,10S,13S,14S,16R,17S,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol (PubChem CID 125181584) has the molecular formula C24H39NO9 and a molecular weight of 485.57 g/mol. Its IUPAC name is (1S,2R,3S,4R,5R,6R,7S,8R,9S,10S,13S,14S,16R,17S,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol.

Molecular Properties

Compound Name(1S,2R,3S,4R,5R,6R,7S,8R,9S,10S,13S,14S,16R,17S,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
PubChem CID125181584
Molecular FormulaC24H39NO9
Molecular Weight485.57 g/mol
Exact Mass485.26
IUPAC Name(1S,2R,3S,4R,5R,6R,7S,8R,9S,10S,13S,14S,16R,17S,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
SMILESCOC[C@@]12CN(C)[C@H]3[C@H]4[C@H](OC)[C@H]1[C@]3([C@@H]1C[C@@]3(O)[C@H](O)[C@H]1[C@]4(O)[C@@H](O)[C@H]3OC)[C@H](OC)C[C@@H]2O
InChIInChI=1S/C24H39NO9/c1-25-8-21(9-31-2)11(26)6-12(32-3)23-10-7-22(29)18(27)13(10)24(30,19(28)20(22)34-5)14(17(23)25)15(33-4)16(21)23/h10-20,26-30H,6-9H2,1-5H3/t10-,11+,12-,13+,14-,15+,16-,17+,18-,19+,20-,21-,22-,23+,24-/m1/s1
InChIKeyGQRPJUIKGLHLLN-WFJOBPSHSA-N
XLogP-2.18
TPSA141.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 5-2.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1S,2R,3S,4R,5R,6R,7S,8R,9S,10S,13S,14S,16R,17S,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,5R,6R,7S,8R,9S,10S,13S,14S,16R,17S,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol?
The IUPAC name of (1S,2R,3S,4R,5R,6R,7S,8R,9S,10S,13S,14S,16R,17S,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol (CID 125181584) is (1S,2R,3S,4R,5R,6R,7S,8R,9S,10S,13S,14S,16R,17S,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol.
What is the SMILES notation for (1S,2R,3S,4R,5R,6R,7S,8R,9S,10S,13S,14S,16R,17S,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol?
The canonical SMILES for (1S,2R,3S,4R,5R,6R,7S,8R,9S,10S,13S,14S,16R,17S,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol is COC[C@@]12CN(C)[C@H]3[C@H]4[C@H](OC)[C@H]1[C@]3([C@@H]1C[C@@]3(O)[C@H](O)[C@H]1[C@]4(O)[C@@H](O)[C@H]3OC)[C@H](OC)C[C@@H]2O.
What is the InChIKey of (1S,2R,3S,4R,5R,6R,7S,8R,9S,10S,13S,14S,16R,17S,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol?
The InChIKey is GQRPJUIKGLHLLN-WFJOBPSHSA-N. The full InChI is InChI=1S/C24H39NO9/c1-25-8-21(9-31-2)11(26)6-12(32-3)23-10-7-22(29)18(27)13(10)24(30,19(28)20(22)34-5)14(17(23)25)15(33-4)16(21)23/h10-20,26-30H,6-9H2,1-5H3/t10-,11+,12-,13+,14-,15+,16-,17+,18-,19+,20-,21-,22-,23+,24-/m1/s1.
What are the key properties of (1S,2R,3S,4R,5R,6R,7S,8R,9S,10S,13S,14S,16R,17S,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol?
(1S,2R,3S,4R,5R,6R,7S,8R,9S,10S,13S,14S,16R,17S,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol has a molecular weight of 485.57 g/mol, XLogP of -2.18, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,5R,6R,7S,8R,9S,10S,13S,14S,16R,17S,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol is sourced from PubChem (CID 125181584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).