[(2R,3S,4S,5R,6R)-3-acetyloxy-6-ethyl-3-(2-hydroxyethoxymethyl)-5-methyl-2-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate

C30H39NO9 — CID 90441624

IUPAC[(2R,3S,4S,5R,6R)-3-acetyloxy-6-ethyl-3-(2-hydroxyethoxymethyl)-5-methyl-2-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate
SMILESCC[C@H]1O[C@H](Oc2ccc(-c3cccc(C(=O)NC)c3)cc2C)[C@@](COCCO)(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C30H39NO9/c1-7-25-19(3)27(37-20(4)33)30(40-21(5)34,17-36-14-13-32)29(38-25)39-26-12-11-23(15-18(26)2)22-9-8-10-24(16-22)28(35)31-6/h8-12,15-16,19,25,27,29,32H,7,13-14,17H2,1-6H3,(H,31,35)/t19-,25-,27+,29-,30+/m1/s1
InChIKeyIIVVOYOTRIRTFH-CQIVDFSWSA-N
MW557.64 g/mol
LogP3.41
Rot. Bonds11

About [(2R,3S,4S,5R,6R)-3-acetyloxy-6-ethyl-3-(2-hydroxyethoxymethyl)-5-methyl-2-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate

[(2R,3S,4S,5R,6R)-3-acetyloxy-6-ethyl-3-(2-hydroxyethoxymethyl)-5-methyl-2-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate (PubChem CID 90441624) has the molecular formula C30H39NO9 and a molecular weight of 557.64 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3-acetyloxy-6-ethyl-3-(2-hydroxyethoxymethyl)-5-methyl-2-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3-acetyloxy-6-ethyl-3-(2-hydroxyethoxymethyl)-5-methyl-2-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate
PubChem CID90441624
Molecular FormulaC30H39NO9
Molecular Weight557.64 g/mol
Exact Mass557.26
IUPAC Name[(2R,3S,4S,5R,6R)-3-acetyloxy-6-ethyl-3-(2-hydroxyethoxymethyl)-5-methyl-2-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate
SMILESCC[C@H]1O[C@H](Oc2ccc(-c3cccc(C(=O)NC)c3)cc2C)[C@@](COCCO)(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C30H39NO9/c1-7-25-19(3)27(37-20(4)33)30(40-21(5)34,17-36-14-13-32)29(38-25)39-26-12-11-23(15-18(26)2)22-9-8-10-24(16-22)28(35)31-6/h8-12,15-16,19,25,27,29,32H,7,13-14,17H2,1-6H3,(H,31,35)/t19-,25-,27+,29-,30+/m1/s1
InChIKeyIIVVOYOTRIRTFH-CQIVDFSWSA-N
XLogP3.41
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.64
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxypropyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate
CID 163510195
[(2R,3R,4S,5S,6R)-5-acetyloxy-3-methyl-2-[(2S)-3-methylbutan-2-yl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate
CID 90441611
2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxyethyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl]acetic acid
CID 90402098
N-methyl-3-[3-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxyphenyl]benzamide
CID 123986394
[(2S,3S,4S,5S,6S)-3,5-diacetyloxy-2-[(S)-acetyloxy(amino)methyl]-2-[iodo(methyl)amino]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate
CID 134423213
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-[4-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-3,5-dimethyloxan-2-yl]oxy-3-methylphenyl]cyclopropyl]-2-methylphenoxy]-5-methyloxan-2-yl]methyl acetate
CID 90441632
1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide
CID 71099149
3-[3-ethyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 134423115
methyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzoate
CID 85471159
3-fluoro-N-methyl-5-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]benzamide
CID 90402216
3-[4-[3-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-2-yl]oxy-3-methylphenyl]-N-methylbenzamide
CID 144730405
3-[3-chloro-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 71074366

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3-acetyloxy-6-ethyl-3-(2-hydroxyethoxymethyl)-5-methyl-2-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3-acetyloxy-6-ethyl-3-(2-hydroxyethoxymethyl)-5-methyl-2-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate (CID 90441624) is [(2R,3S,4S,5R,6R)-3-acetyloxy-6-ethyl-3-(2-hydroxyethoxymethyl)-5-methyl-2-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3-acetyloxy-6-ethyl-3-(2-hydroxyethoxymethyl)-5-methyl-2-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3-acetyloxy-6-ethyl-3-(2-hydroxyethoxymethyl)-5-methyl-2-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate is CC[C@H]1O[C@H](Oc2ccc(-c3cccc(C(=O)NC)c3)cc2C)[C@@](COCCO)(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3-acetyloxy-6-ethyl-3-(2-hydroxyethoxymethyl)-5-methyl-2-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate?
The InChIKey is IIVVOYOTRIRTFH-CQIVDFSWSA-N. The full InChI is InChI=1S/C30H39NO9/c1-7-25-19(3)27(37-20(4)33)30(40-21(5)34,17-36-14-13-32)29(38-25)39-26-12-11-23(15-18(26)2)22-9-8-10-24(16-22)28(35)31-6/h8-12,15-16,19,25,27,29,32H,7,13-14,17H2,1-6H3,(H,31,35)/t19-,25-,27+,29-,30+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3-acetyloxy-6-ethyl-3-(2-hydroxyethoxymethyl)-5-methyl-2-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate?
[(2R,3S,4S,5R,6R)-3-acetyloxy-6-ethyl-3-(2-hydroxyethoxymethyl)-5-methyl-2-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate has a molecular weight of 557.64 g/mol, XLogP of 3.41, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3-acetyloxy-6-ethyl-3-(2-hydroxyethoxymethyl)-5-methyl-2-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate is sourced from PubChem (CID 90441624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).