11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,3,5,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C36H68N2O12 — CID 23519322

IUPAC11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,3,5,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCOC1(C)CC(OC2C(C)C(=O)OC(C)C(C)(O)C(O)C(C)NCC(C)CC(C)(O)C(OC3OC(C)CC(N(C)C)C3O)C2C)OC(C)C1O
InChIInChI=1S/C36H68N2O12/c1-18-15-34(8,43)31(50-33-27(39)25(38(11)12)14-19(2)46-33)20(3)28(49-26-16-35(9,45-13)30(41)23(6)47-26)21(4)32(42)48-24(7)36(10,44)29(40)22(5)37-17-18/h18-31,33,37,39-41,43-44H,14-17H2,1-13H3
InChIKeySWXOTCIUFDXCSS-UHFFFAOYSA-N
MW720.94 g/mol
LogP1.17
Rot. Bonds6

About 11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,3,5,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,3,5,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 23519322) has the molecular formula C36H68N2O12 and a molecular weight of 720.94 g/mol. Its IUPAC name is 11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,3,5,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

Compound Name11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,3,5,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
PubChem CID23519322
Molecular FormulaC36H68N2O12
Molecular Weight720.94 g/mol
Exact Mass720.48
IUPAC Name11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,3,5,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCOC1(C)CC(OC2C(C)C(=O)OC(C)C(C)(O)C(O)C(C)NCC(C)CC(C)(O)C(OC3OC(C)CC(N(C)C)C3O)C2C)OC(C)C1O
InChIInChI=1S/C36H68N2O12/c1-18-15-34(8,43)31(50-33-27(39)25(38(11)12)14-19(2)46-33)20(3)28(49-26-16-35(9,45-13)30(41)23(6)47-26)21(4)32(42)48-24(7)36(10,44)29(40)22(5)37-17-18/h18-31,33,37,39-41,43-44H,14-17H2,1-13H3
InChIKeySWXOTCIUFDXCSS-UHFFFAOYSA-N
XLogP1.17
TPSA188.87 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.94
LogP ≤ 51.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,3,5,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one with MolForge

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Related Compounds

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 124835970
(2S,3S,4S,5R,8S,10R,11S,12S,13R,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 124762130
(2R,3S,4R,5R,8R,10R,12S,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 171114715
(3R,6R,8R,9R,10S,11S,12R)-2-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-11-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecan-13-one
CID 58816756
(2R,3S,4S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,5,10-tetrahydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 170455793
(3R,4R,5S,6R,9R,10S,11S,12R,13R,15R)-12-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-10-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,9,11,13,15-heptamethyl-7,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-8-one;(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecan-2-one;(2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,3,5,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;(2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,3,5,6,8,10,12,14-octamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 172917415
(2R,3S,4R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(2R,6S)-5-ethyl-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 59021224
(2R,3S,4S,5S,8R,10S,11R,12S,13S,14S)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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-1-oxa-6-azacyclopentadecan-15-one
CID 159644380
(3S,4R,5R,10R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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-1-oxa-6-azacyclopentadecan-15-one
CID 11969951
(2S,3S,4R,5S,8S,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 22869773
(2R,3S,4S,5R,8R,10R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 131887698
(2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 90489754

Frequently Asked Questions

What is the IUPAC name of 11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,3,5,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
The IUPAC name of 11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,3,5,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 23519322) is 11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,3,5,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.
What is the SMILES notation for 11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,3,5,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
The canonical SMILES for 11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,3,5,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is COC1(C)CC(OC2C(C)C(=O)OC(C)C(C)(O)C(O)C(C)NCC(C)CC(C)(O)C(OC3OC(C)CC(N(C)C)C3O)C2C)OC(C)C1O.
What is the InChIKey of 11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,3,5,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
The InChIKey is SWXOTCIUFDXCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68N2O12/c1-18-15-34(8,43)31(50-33-27(39)25(38(11)12)14-19(2)46-33)20(3)28(49-26-16-35(9,45-13)30(41)23(6)47-26)21(4)32(42)48-24(7)36(10,44)29(40)22(5)37-17-18/h18-31,33,37,39-41,43-44H,14-17H2,1-13H3.
What are the key properties of 11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,3,5,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,3,5,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 720.94 g/mol, XLogP of 1.17, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,3,5,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 23519322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).