[(3R,4S)-6-[[(3R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxypentyl]-methylamino]-4,5-dihydroxy-4-methylheptan-3-yl] 2,4-dimethylpentanoate;ethane;2-ethoxypropane

C36H76N2O8 — CID 143044914

IUPAC[(3R,4S)-6-[[(3R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxypentyl]-methylamino]-4,5-dihydroxy-4-methylheptan-3-yl] 2,4-dimethylpentanoate;ethane;2-ethoxypropane
SMILESCC.CCOC(C)C.CC[C@@H](OC(=O)C(C)CC(C)C)[C@@](C)(O)C(O)C(C)N(C)CC[C@@](O)(CC)OC1CC(N(C)C)CC(C)O1
InChIInChI=1S/C29H58N2O7.C5H12O.C2H6/c1-12-24(37-27(33)20(5)16-19(3)4)28(8,34)26(32)22(7)31(11)15-14-29(35,13-2)38-25-18-23(30(9)10)17-21(6)36-25;1-4-6-5(2)3;1-2/h19-26,32,34-35H,12-18H2,1-11H3;5H,4H2,1-3H3;1-2H3/t20?,21?,22?,23?,24-,25?,26?,28-,29-;;/m1../s1
InChIKeyDOPGUBHOTMETCJ-DXTKLWGFSA-N
MW665.01 g/mol
LogP5.84
Rot. Bonds18

About [(3R,4S)-6-[[(3R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxypentyl]-methylamino]-4,5-dihydroxy-4-methylheptan-3-yl] 2,4-dimethylpentanoate;ethane;2-ethoxypropane

[(3R,4S)-6-[[(3R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxypentyl]-methylamino]-4,5-dihydroxy-4-methylheptan-3-yl] 2,4-dimethylpentanoate;ethane;2-ethoxypropane (PubChem CID 143044914) has the molecular formula C36H76N2O8 and a molecular weight of 665.01 g/mol. Its IUPAC name is [(3R,4S)-6-[[(3R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxypentyl]-methylamino]-4,5-dihydroxy-4-methylheptan-3-yl] 2,4-dimethylpentanoate;ethane;2-ethoxypropane.

Molecular Properties

Compound Name[(3R,4S)-6-[[(3R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxypentyl]-methylamino]-4,5-dihydroxy-4-methylheptan-3-yl] 2,4-dimethylpentanoate;ethane;2-ethoxypropane
PubChem CID143044914
Molecular FormulaC36H76N2O8
Molecular Weight665.01 g/mol
Exact Mass664.56
IUPAC Name[(3R,4S)-6-[[(3R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxypentyl]-methylamino]-4,5-dihydroxy-4-methylheptan-3-yl] 2,4-dimethylpentanoate;ethane;2-ethoxypropane
SMILESCC.CCOC(C)C.CC[C@@H](OC(=O)C(C)CC(C)C)[C@@](C)(O)C(O)C(C)N(C)CC[C@@](O)(CC)OC1CC(N(C)C)CC(C)O1
InChIInChI=1S/C29H58N2O7.C5H12O.C2H6/c1-12-24(37-27(33)20(5)16-19(3)4)28(8,34)26(32)22(7)31(11)15-14-29(35,13-2)38-25-18-23(30(9)10)17-21(6)36-25;1-4-6-5(2)3;1-2/h19-26,32,34-35H,12-18H2,1-11H3;5H,4H2,1-3H3;1-2H3/t20?,21?,22?,23?,24-,25?,26?,28-,29-;;/m1../s1
InChIKeyDOPGUBHOTMETCJ-DXTKLWGFSA-N
XLogP5.84
TPSA121.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.01
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(4S,8R)-4-carboxyoxy-4,8,10,12-tetramethyl-7-oxotridecan-3-yl] 2-methyl-3-oxopropanoate;4-(dimethylamino)-6-methyloxan-2-ol
CID 145279210
ethane;2-methoxy-N,N,6-trimethyloxan-4-amine
CID 143454744
[(3R,4R,5R,6R)-6-(dimethylamino)-4-hydroxy-4-methyl-5-propanoyloxyheptan-3-yl] (2R,3S,4S,5R)-5-[(2S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-3-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8-tetramethylnonanoate
CID 166765822
cyclopropane;[(3R,4S)-4,5-dihydroxy-4-methylheptan-3-yl] (4S,6R,8R)-9-[3-(2-cyanoethylamino)propyl-methylamino]-6-fluorooxy-2,4,8-trimethylnonanoate;ethane;4-ethyl-6-methyloxan-2-ol;methane
CID 143275431
(4S,6R,9R,11S,12R)-4-[(2R)-butan-2-yl]oxy-6-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-7-ethyl-12,13-dihydroxy-10-imino-3,7,9,11-tetramethylpentadecan-2-one
CID 142966701
5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6,9-trihydroxy-2,4,6,8-tetramethylnonanoic acid
CID 123522083
[(3R,4S)-4,5-dihydroxy-6-[[(2R,4R)-4-hydroxy-5-methoxy-2,4-dimethylpentyl]-methylamino]-4-methylheptan-3-yl] (3S,4R)-3-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4-dimethylhexanoate
CID 143101221
methyl (4S,5R,8R)-9-(3,4-dihydroxypentan-2-ylamino)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-2,4,8-trimethylnonanoate
CID 142182634
ethane;methyl 2-[4-(dimethylamino)-6-methyloxan-2-yl]acetate
CID 143247703
(5S)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxy-8-[[(4S)-4-hydroxy-5-methoxy-2,4-dimethylheptyl]amino]-2,4,6-trimethylnonanal;(4R)-4-methoxy-2,4-dimethyloxane
CID 142823471
(5R)-9-[[(4R)-3,4-dihydroxy-5-methoxy-4-methylpentan-2-yl]amino]-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-2-methylnonanal
CID 142182643
[4-[but-3-ynyl(methyl)amino]-6-methyloxan-2-yl] hypofluorite;(4R,6R,8R,12R)-11,12-dihydroxy-6,13-dimethoxy-2,4,6,8,10,12-hexamethyl-3,9-dioxotridecanal;ethane;methanol
CID 143417644

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-6-[[(3R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxypentyl]-methylamino]-4,5-dihydroxy-4-methylheptan-3-yl] 2,4-dimethylpentanoate;ethane;2-ethoxypropane?
The IUPAC name of [(3R,4S)-6-[[(3R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxypentyl]-methylamino]-4,5-dihydroxy-4-methylheptan-3-yl] 2,4-dimethylpentanoate;ethane;2-ethoxypropane (CID 143044914) is [(3R,4S)-6-[[(3R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxypentyl]-methylamino]-4,5-dihydroxy-4-methylheptan-3-yl] 2,4-dimethylpentanoate;ethane;2-ethoxypropane.
What is the SMILES notation for [(3R,4S)-6-[[(3R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxypentyl]-methylamino]-4,5-dihydroxy-4-methylheptan-3-yl] 2,4-dimethylpentanoate;ethane;2-ethoxypropane?
The canonical SMILES for [(3R,4S)-6-[[(3R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxypentyl]-methylamino]-4,5-dihydroxy-4-methylheptan-3-yl] 2,4-dimethylpentanoate;ethane;2-ethoxypropane is CC.CCOC(C)C.CC[C@@H](OC(=O)C(C)CC(C)C)[C@@](C)(O)C(O)C(C)N(C)CC[C@@](O)(CC)OC1CC(N(C)C)CC(C)O1.
What is the InChIKey of [(3R,4S)-6-[[(3R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxypentyl]-methylamino]-4,5-dihydroxy-4-methylheptan-3-yl] 2,4-dimethylpentanoate;ethane;2-ethoxypropane?
The InChIKey is DOPGUBHOTMETCJ-DXTKLWGFSA-N. The full InChI is InChI=1S/C29H58N2O7.C5H12O.C2H6/c1-12-24(37-27(33)20(5)16-19(3)4)28(8,34)26(32)22(7)31(11)15-14-29(35,13-2)38-25-18-23(30(9)10)17-21(6)36-25;1-4-6-5(2)3;1-2/h19-26,32,34-35H,12-18H2,1-11H3;5H,4H2,1-3H3;1-2H3/t20?,21?,22?,23?,24-,25?,26?,28-,29-;;/m1../s1.
What are the key properties of [(3R,4S)-6-[[(3R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxypentyl]-methylamino]-4,5-dihydroxy-4-methylheptan-3-yl] 2,4-dimethylpentanoate;ethane;2-ethoxypropane?
[(3R,4S)-6-[[(3R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxypentyl]-methylamino]-4,5-dihydroxy-4-methylheptan-3-yl] 2,4-dimethylpentanoate;ethane;2-ethoxypropane has a molecular weight of 665.01 g/mol, XLogP of 5.84, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-6-[[(3R)-3-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-hydroxypentyl]-methylamino]-4,5-dihydroxy-4-methylheptan-3-yl] 2,4-dimethylpentanoate;ethane;2-ethoxypropane is sourced from PubChem (CID 143044914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).