(1S,2S,5R,7R,9S,11R,13S,16R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone

C25H39NO7 — CID 91382414

IUPAC(1S,2S,5R,7R,9S,11R,13S,16R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
SMILESCC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)C[C@](C)(OC)C[C@@H](C)C(=O)[C@]2(C)CNC3C(=O)O[C@@]1(C)C32
InChIInChI=1S/C25H39NO7/c1-9-16-25(7)19-17(22(30)33-25)26-12-24(19,6)20(28)14(3)11-23(5,31-8)10-13(2)18(27)15(4)21(29)32-16/h13-17,19,26H,9-12H2,1-8H3/t13-,14-,15-,16+,17?,19?,23+,24-,25-/m1/s1
InChIKeyCYPFCNJDMRQXBF-LQMMODPJSA-N
MW465.59 g/mol
LogP2.46
Rot. Bonds2

About (1S,2S,5R,7R,9S,11R,13S,16R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone

(1S,2S,5R,7R,9S,11R,13S,16R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone (PubChem CID 91382414) has the molecular formula C25H39NO7 and a molecular weight of 465.59 g/mol. Its IUPAC name is (1S,2S,5R,7R,9S,11R,13S,16R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone.

Molecular Properties

Compound Name(1S,2S,5R,7R,9S,11R,13S,16R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
PubChem CID91382414
Molecular FormulaC25H39NO7
Molecular Weight465.59 g/mol
Exact Mass465.27
IUPAC Name(1S,2S,5R,7R,9S,11R,13S,16R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
SMILESCC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)C[C@](C)(OC)C[C@@H](C)C(=O)[C@]2(C)CNC3C(=O)O[C@@]1(C)C32
InChIInChI=1S/C25H39NO7/c1-9-16-25(7)19-17(22(30)33-25)26-12-24(19,6)20(28)14(3)11-23(5,31-8)10-13(2)18(27)15(4)21(29)32-16/h13-17,19,26H,9-12H2,1-8H3/t13-,14-,15-,16+,17?,19?,23+,24-,25-/m1/s1
InChIKeyCYPFCNJDMRQXBF-LQMMODPJSA-N
XLogP2.46
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,2S,5R,7R,9S,11R,13S,16R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone with MolForge

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Related Compounds

(1S,2S,5R,7R,8R,9S,11R)-7-[(3R,4S,5S,6R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,13-pentamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
CID 23281410
(1S,2S,5R,7R,9R,11R,13S,16R)-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-9-[3-(5-pyrimidin-2-ylthiophen-2-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
CID 90769969
2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-2-ylpropylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 142660654
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 158249493
8-tert-butyl-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 23547994
(3R,5R,7R,9R,11S,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-10-(2-methoxyethylimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione
CID 145467610
(1S,2S,5R,7R,8R,9S,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-[(2S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,9,11,13-pentamethyl-9-[3-(5-pyridin-2-yl-1,2-oxazol-3-yl)prop-2-ynoxy]-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone
CID 22829427
2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-purin-9-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 142660632
(1S,2R,5R,7R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 71019912
(3S,5R,7R,9R,11E,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 71193889
2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-pyridin-2-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 142660633
(2R,3R,7R,9S,11S)-2-ethyl-3,4-dihydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6-methylidene-1-oxa-5-azacyclotetradecan-14-one
CID 143277701

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7R,9S,11R,13S,16R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone?
The IUPAC name of (1S,2S,5R,7R,9S,11R,13S,16R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone (CID 91382414) is (1S,2S,5R,7R,9S,11R,13S,16R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone.
What is the SMILES notation for (1S,2S,5R,7R,9S,11R,13S,16R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone?
The canonical SMILES for (1S,2S,5R,7R,9S,11R,13S,16R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone is CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)C[C@](C)(OC)C[C@@H](C)C(=O)[C@]2(C)CNC3C(=O)O[C@@]1(C)C32.
What is the InChIKey of (1S,2S,5R,7R,9S,11R,13S,16R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone?
The InChIKey is CYPFCNJDMRQXBF-LQMMODPJSA-N. The full InChI is InChI=1S/C25H39NO7/c1-9-16-25(7)19-17(22(30)33-25)26-12-24(19,6)20(28)14(3)11-23(5,31-8)10-13(2)18(27)15(4)21(29)32-16/h13-17,19,26H,9-12H2,1-8H3/t13-,14-,15-,16+,17?,19?,23+,24-,25-/m1/s1.
What are the key properties of (1S,2S,5R,7R,9S,11R,13S,16R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone?
(1S,2S,5R,7R,9S,11R,13S,16R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone has a molecular weight of 465.59 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,7R,9S,11R,13S,16R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,18-dioxa-15-azatricyclo[11.5.1.016,19]nonadecane-4,6,12,17-tetrone is sourced from PubChem (CID 91382414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).