[(2R,3R,4R,5R,8R,10S,12S,14R)-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] butanoate

C26H49NO6 — CID 170255839

IUPAC[(2R,3R,4R,5R,8R,10S,12S,14R)-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] butanoate
SMILESCCCC(=O)O[C@@H]1[C@@H](C)N(C)C[C@H](C)C[C@@](C)(O)C[C@@H](C)C[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)O
InChIInChI=1S/C26H49NO6/c1-10-12-22(28)33-23-20(6)27(9)16-18(4)15-25(7,30)14-17(3)13-19(5)24(29)32-21(11-2)26(23,8)31/h17-21,23,30-31H,10-16H2,1-9H3/t17-,18+,19+,20+,21+,23+,25-,26+/m0/s1
InChIKeyJPGUIRUFKPEZKN-JPDVAPNLSA-N
MW471.68 g/mol
LogP3.93
Rot. Bonds4

About [(2R,3R,4R,5R,8R,10S,12S,14R)-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] butanoate

[(2R,3R,4R,5R,8R,10S,12S,14R)-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] butanoate (PubChem CID 170255839) has the molecular formula C26H49NO6 and a molecular weight of 471.68 g/mol. Its IUPAC name is [(2R,3R,4R,5R,8R,10S,12S,14R)-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] butanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,8R,10S,12S,14R)-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] butanoate
PubChem CID170255839
Molecular FormulaC26H49NO6
Molecular Weight471.68 g/mol
Exact Mass471.36
IUPAC Name[(2R,3R,4R,5R,8R,10S,12S,14R)-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] butanoate
SMILESCCCC(=O)O[C@@H]1[C@@H](C)N(C)C[C@H](C)C[C@@](C)(O)C[C@@H](C)C[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)O
InChIInChI=1S/C26H49NO6/c1-10-12-22(28)33-23-20(6)27(9)16-18(4)15-25(7,30)14-17(3)13-19(5)24(29)32-21(11-2)26(23,8)31/h17-21,23,30-31H,10-16H2,1-9H3/t17-,18+,19+,20+,21+,23+,25-,26+/m0/s1
InChIKeyJPGUIRUFKPEZKN-JPDVAPNLSA-N
XLogP3.93
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.68
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R,3R,4R,5R,8R,10S,12S,14R)-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] butanoate with MolForge

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Related Compounds

(2R,3S,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-3,5,6,8,10,10,11,12,13,14-decamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 142879167
(2R,3S,4R,5R,8R,10R,12R,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 59741774
(2S,4R,8S,10S)-3,4,10-trihydroxy-2,3,5,6,8,10,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 71207084
(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-6-iodo-3,5,8,10,11,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 145467930
(2R,3S,4R,5R,8R,10R,11S,12R,14R)-11-tert-butyl-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione
CID 58756475
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate
CID 56961958
11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 175690854
(3S,4S,5S,8R,10S,11R,13S)-11-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 117065597
[(2S,3R,6R)-4-(dimethylamino)-2-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-4-[5-(dithiolan-3-yl)pentanoyloxy]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] 5-(dithiolan-3-yl)pentanoate
CID 154623894
(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
[(2S,3R,4R,5S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 3-(pyridin-4-ylmethylamino)propanoate
CID 22771178
[11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] 2-phenylmethoxyacetate
CID 166666705

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,8R,10S,12S,14R)-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] butanoate?
The IUPAC name of [(2R,3R,4R,5R,8R,10S,12S,14R)-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] butanoate (CID 170255839) is [(2R,3R,4R,5R,8R,10S,12S,14R)-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] butanoate.
What is the SMILES notation for [(2R,3R,4R,5R,8R,10S,12S,14R)-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] butanoate?
The canonical SMILES for [(2R,3R,4R,5R,8R,10S,12S,14R)-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] butanoate is CCCC(=O)O[C@@H]1[C@@H](C)N(C)C[C@H](C)C[C@@](C)(O)C[C@@H](C)C[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)O.
What is the InChIKey of [(2R,3R,4R,5R,8R,10S,12S,14R)-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] butanoate?
The InChIKey is JPGUIRUFKPEZKN-JPDVAPNLSA-N. The full InChI is InChI=1S/C26H49NO6/c1-10-12-22(28)33-23-20(6)27(9)16-18(4)15-25(7,30)14-17(3)13-19(5)24(29)32-21(11-2)26(23,8)31/h17-21,23,30-31H,10-16H2,1-9H3/t17-,18+,19+,20+,21+,23+,25-,26+/m0/s1.
What are the key properties of [(2R,3R,4R,5R,8R,10S,12S,14R)-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] butanoate?
[(2R,3R,4R,5R,8R,10S,12S,14R)-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] butanoate has a molecular weight of 471.68 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,8R,10S,12S,14R)-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] butanoate is sourced from PubChem (CID 170255839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).