(3R,8R,13S)-13-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,10-dihydroxy-4-methoxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one

C26H49NO7 — CID 143418416

IUPAC(3R,8R,13S)-13-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,10-dihydroxy-4-methoxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCOC1C(C)N(C)C[C@H](C)CC(O)CC[C@H](O[C@H]2CC(C)CC(C)O2)C(C)C(=O)OC[C@@]1(C)O
InChIInChI=1S/C26H49NO7/c1-16-11-18(3)33-23(13-16)34-22-10-9-21(28)12-17(2)14-27(7)20(5)24(31-8)26(6,30)15-32-25(29)19(22)4/h16-24,28,30H,9-15H2,1-8H3/t16?,17-,18?,19?,20?,21?,22+,23+,24?,26-/m1/s1
InChIKeyIXDNLOGQYOWUBV-CWADVGCHSA-N
MW487.68 g/mol
LogP2.98
Rot. Bonds3

About (3R,8R,13S)-13-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,10-dihydroxy-4-methoxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one

(3R,8R,13S)-13-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,10-dihydroxy-4-methoxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 143418416) has the molecular formula C26H49NO7 and a molecular weight of 487.68 g/mol. Its IUPAC name is (3R,8R,13S)-13-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,10-dihydroxy-4-methoxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(3R,8R,13S)-13-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,10-dihydroxy-4-methoxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
PubChem CID143418416
Molecular FormulaC26H49NO7
Molecular Weight487.68 g/mol
Exact Mass487.35
IUPAC Name(3R,8R,13S)-13-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,10-dihydroxy-4-methoxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCOC1C(C)N(C)C[C@H](C)CC(O)CC[C@H](O[C@H]2CC(C)CC(C)O2)C(C)C(=O)OC[C@@]1(C)O
InChIInChI=1S/C26H49NO7/c1-16-11-18(3)33-23(13-16)34-22-10-9-21(28)12-17(2)14-27(7)20(5)24(31-8)26(6,30)15-32-25(29)19(22)4/h16-24,28,30H,9-15H2,1-8H3/t16?,17-,18?,19?,20?,21?,22+,23+,24?,26-/m1/s1
InChIKeyIXDNLOGQYOWUBV-CWADVGCHSA-N
XLogP2.98
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.68
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,8R,13S)-13-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,10-dihydroxy-4-methoxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one with MolForge

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Related Compounds

(3R,7R,12S)-3,4,9-trihydroxy-12-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,13-tetramethyl-1-oxa-5-azacyclotetradecan-14-one
CID 129313037
(2R,3S,4R,5R,8R,10S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 71206851
cis-(2R,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,9-dihydroxy-4-methoxy-3,5,13-trimethyl-1-oxa-5-azacyclotetradecan-14-one
CID 143417773
2-[[(3R,7R,9S,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,4,9-trihydroxy-3,5,7,9,13-pentamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide;ethane;6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-ol
CID 143687742
(3R,4R,5R,10S)-3-hydroxy-4,10-dimethoxy-3,5,6-trimethyl-1-oxa-6-azacyclopentadecan-15-one
CID 71206836
chloromethane;(3R,8R,11R)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,4-dihydroxy-3,5,8,14-tetramethyl-10-prop-2-enoxy-1-oxa-7-azacyclopentadecane-6,15-dione
CID 143937389
(2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-11-[6-methyl-4-(methylamino)oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one
CID 167376471
(2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,14-hexamethyl-11-[[(1R,2S,4R,6R)-4-methyl-3-oxabicyclo[4.1.0]heptan-2-yl]oxy]-1-oxa-6-azacyclopentadecan-15-one
CID 142276198
(2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-11-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one
CID 167376467
(4S,9R,13R)-12,13-dihydroxy-7-methoxy-3,9,11,13-tetramethyl-4-[(2R,5S)-4,5,6-trimethylnonan-2-yl]oxy-oxacyclotetradecane-2,10-dione
CID 145467895
(1R,2R,6S,7S,8R,9R,11R,15S)-8-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[[(2R,4S)-4-methoxy-4,6-dimethyloxan-2-yl]oxymethyl]-1,5,7,9,11,13,14-heptamethyl-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecane-4,17-dione
CID 143325219
(3R)-3,4-dihydroxy-3,5,6,9,13-pentamethyl-1-oxa-6-azacyclotetradecan-14-one;ethane
CID 145467615

Frequently Asked Questions

What is the IUPAC name of (3R,8R,13S)-13-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,10-dihydroxy-4-methoxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one?
The IUPAC name of (3R,8R,13S)-13-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,10-dihydroxy-4-methoxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 143418416) is (3R,8R,13S)-13-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,10-dihydroxy-4-methoxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one.
What is the SMILES notation for (3R,8R,13S)-13-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,10-dihydroxy-4-methoxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one?
The canonical SMILES for (3R,8R,13S)-13-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,10-dihydroxy-4-methoxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one is COC1C(C)N(C)C[C@H](C)CC(O)CC[C@H](O[C@H]2CC(C)CC(C)O2)C(C)C(=O)OC[C@@]1(C)O.
What is the InChIKey of (3R,8R,13S)-13-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,10-dihydroxy-4-methoxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one?
The InChIKey is IXDNLOGQYOWUBV-CWADVGCHSA-N. The full InChI is InChI=1S/C26H49NO7/c1-16-11-18(3)33-23(13-16)34-22-10-9-21(28)12-17(2)14-27(7)20(5)24(31-8)26(6,30)15-32-25(29)19(22)4/h16-24,28,30H,9-15H2,1-8H3/t16?,17-,18?,19?,20?,21?,22+,23+,24?,26-/m1/s1.
What are the key properties of (3R,8R,13S)-13-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,10-dihydroxy-4-methoxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one?
(3R,8R,13S)-13-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,10-dihydroxy-4-methoxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 487.68 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,13S)-13-[(2S)-4,6-dimethyloxan-2-yl]oxy-3,10-dihydroxy-4-methoxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 143418416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).