(2R,3S,4S,5R,6R,8R,9S)-5-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,9,10-trihydroxy-6-methoxy-2,4,6,8-tetramethylundecanoic acid

C31H51NO10 — CID 170793147

IUPAC(2R,3S,4S,5R,6R,8R,9S)-5-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,9,10-trihydroxy-6-methoxy-2,4,6,8-tetramethylundecanoic acid
SMILESCO[C@](C)(C[C@@H](C)[C@H](O)C(C)O)[C@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccccc1)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O
InChIInChI=1S/C31H51NO10/c1-17(24(34)21(5)33)16-31(6,39-9)27(19(3)25(35)20(4)28(36)37)42-30-26(23(32(7)8)15-18(2)40-30)41-29(38)22-13-11-10-12-14-22/h10-14,17-21,23-27,30,33-35H,15-16H2,1-9H3,(H,36,37)/t17-,18-,19+,20-,21?,23+,24+,25+,26-,27-,30?,31-/m1/s1
InChIKeyVGDVMJDKSJBLJB-AFCOTVMXSA-N
MW597.75 g/mol
LogP2.55
Rot. Bonds15

About (2R,3S,4S,5R,6R,8R,9S)-5-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,9,10-trihydroxy-6-methoxy-2,4,6,8-tetramethylundecanoic acid

(2R,3S,4S,5R,6R,8R,9S)-5-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,9,10-trihydroxy-6-methoxy-2,4,6,8-tetramethylundecanoic acid (PubChem CID 170793147) has the molecular formula C31H51NO10 and a molecular weight of 597.75 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R,8R,9S)-5-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,9,10-trihydroxy-6-methoxy-2,4,6,8-tetramethylundecanoic acid.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R,8R,9S)-5-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,9,10-trihydroxy-6-methoxy-2,4,6,8-tetramethylundecanoic acid
PubChem CID170793147
Molecular FormulaC31H51NO10
Molecular Weight597.75 g/mol
Exact Mass597.35
IUPAC Name(2R,3S,4S,5R,6R,8R,9S)-5-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,9,10-trihydroxy-6-methoxy-2,4,6,8-tetramethylundecanoic acid
SMILESCO[C@](C)(C[C@@H](C)[C@H](O)C(C)O)[C@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccccc1)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O
InChIInChI=1S/C31H51NO10/c1-17(24(34)21(5)33)16-31(6,39-9)27(19(3)25(35)20(4)28(36)37)42-30-26(23(32(7)8)15-18(2)40-30)41-29(38)22-13-11-10-12-14-22/h10-14,17-21,23-27,30,33-35H,15-16H2,1-9H3,(H,36,37)/t17-,18-,19+,20-,21?,23+,24+,25+,26-,27-,30?,31-/m1/s1
InChIKeyVGDVMJDKSJBLJB-AFCOTVMXSA-N
XLogP2.55
TPSA155.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.75
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3S,4S,5R,6R,8R,9S)-5-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,9,10-trihydroxy-6-methoxy-2,4,6,8-tetramethylundecanoic acid with MolForge

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Related Compounds

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[7-(1-hydroxypent-4-en-2-ylamino)-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate
CID 166758000
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-[[(2S,3S,4S)-1,4,5-trihydroxy-3-phenylmethoxypentan-2-yl]amino]-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate
CID 162354903
[4-(dimethylamino)-2-[(2R,3R,6R)-7-[[(2S,3R)-1-hydroxy-3-phenylmethoxyhex-5-en-2-yl]-methylamino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate
CID 166757787
[4-(dibenzylamino)-2-[(2R,3R,4R,6R)-4-methoxy-4,6-dimethyl-7-oxo-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate
CID 122574582
[(2S,3R,4S,6R)-2-[(2R,3R,4R,6R)-7-[[(2R)-1-azido-3-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
CID 162354923
[4-(dimethylamino)-2-[(2R,3R,4R,6R)-7-[[(2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(hydroxymethyl)-3-phenylmethoxypropyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-6-methyloxan-3-yl] benzoate
CID 162354913
[5-benzoyloxy-4-(dimethylamino)-6-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 174068383
5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6,9-trihydroxy-2,4,6,8-tetramethylnonanoic acid
CID 123522083
[(2S,3R,4R)-4-hydroxy-2-methoxy-6-methyloxan-3-yl] benzoate
CID 69240332
[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate
CID 21307881
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
[(2S)-2-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-3-(4-azidobutyl)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dibenzylamino)-6-methyloxan-3-yl] benzoate
CID 122579642

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R,8R,9S)-5-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,9,10-trihydroxy-6-methoxy-2,4,6,8-tetramethylundecanoic acid?
The IUPAC name of (2R,3S,4S,5R,6R,8R,9S)-5-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,9,10-trihydroxy-6-methoxy-2,4,6,8-tetramethylundecanoic acid (CID 170793147) is (2R,3S,4S,5R,6R,8R,9S)-5-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,9,10-trihydroxy-6-methoxy-2,4,6,8-tetramethylundecanoic acid.
What is the SMILES notation for (2R,3S,4S,5R,6R,8R,9S)-5-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,9,10-trihydroxy-6-methoxy-2,4,6,8-tetramethylundecanoic acid?
The canonical SMILES for (2R,3S,4S,5R,6R,8R,9S)-5-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,9,10-trihydroxy-6-methoxy-2,4,6,8-tetramethylundecanoic acid is CO[C@](C)(C[C@@H](C)[C@H](O)C(C)O)[C@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccccc1)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O.
What is the InChIKey of (2R,3S,4S,5R,6R,8R,9S)-5-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,9,10-trihydroxy-6-methoxy-2,4,6,8-tetramethylundecanoic acid?
The InChIKey is VGDVMJDKSJBLJB-AFCOTVMXSA-N. The full InChI is InChI=1S/C31H51NO10/c1-17(24(34)21(5)33)16-31(6,39-9)27(19(3)25(35)20(4)28(36)37)42-30-26(23(32(7)8)15-18(2)40-30)41-29(38)22-13-11-10-12-14-22/h10-14,17-21,23-27,30,33-35H,15-16H2,1-9H3,(H,36,37)/t17-,18-,19+,20-,21?,23+,24+,25+,26-,27-,30?,31-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R,8R,9S)-5-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,9,10-trihydroxy-6-methoxy-2,4,6,8-tetramethylundecanoic acid?
(2R,3S,4S,5R,6R,8R,9S)-5-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,9,10-trihydroxy-6-methoxy-2,4,6,8-tetramethylundecanoic acid has a molecular weight of 597.75 g/mol, XLogP of 2.55, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R,8R,9S)-5-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,9,10-trihydroxy-6-methoxy-2,4,6,8-tetramethylundecanoic acid is sourced from PubChem (CID 170793147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).