[(3S,4S,5R,6R)-2-ethylsulfanyl-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-3-yl] acetate

C28H35NO7S — CID 44631636

IUPAC[(3S,4S,5R,6R)-2-ethylsulfanyl-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-3-yl] acetate
SMILESCCSC1O[C@H](C)[C@@H](NC(=O)[C@H]2CCO[C@@H](c3ccccc3)O2)[C@H](OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C28H35NO7S/c1-4-37-28-25(35-19(3)30)24(33-17-20-11-7-5-8-12-20)23(18(2)34-28)29-26(31)22-15-16-32-27(36-22)21-13-9-6-10-14-21/h5-14,18,22-25,27-28H,4,15-17H2,1-3H3,(H,29,31)/t18-,22-,23-,24+,25+,27-,28?/m1/s1
InChIKeyMJZXMKJMPDLSIB-UJQFNZNMSA-N
MW529.66 g/mol
LogP3.99
Rot. Bonds9

About [(3S,4S,5R,6R)-2-ethylsulfanyl-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-3-yl] acetate

[(3S,4S,5R,6R)-2-ethylsulfanyl-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-3-yl] acetate (PubChem CID 44631636) has the molecular formula C28H35NO7S and a molecular weight of 529.66 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-2-ethylsulfanyl-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-2-ethylsulfanyl-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-3-yl] acetate
PubChem CID44631636
Molecular FormulaC28H35NO7S
Molecular Weight529.66 g/mol
Exact Mass529.21
IUPAC Name[(3S,4S,5R,6R)-2-ethylsulfanyl-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-3-yl] acetate
SMILESCCSC1O[C@H](C)[C@@H](NC(=O)[C@H]2CCO[C@@H](c3ccccc3)O2)[C@H](OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C28H35NO7S/c1-4-37-28-25(35-19(3)30)24(33-17-20-11-7-5-8-12-20)23(18(2)34-28)29-26(31)22-15-16-32-27(36-22)21-13-9-6-10-14-21/h5-14,18,22-25,27-28H,4,15-17H2,1-3H3,(H,29,31)/t18-,22-,23-,24+,25+,27-,28?/m1/s1
InChIKeyMJZXMKJMPDLSIB-UJQFNZNMSA-N
XLogP3.99
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3S,4S,5R,6R)-2-ethylsulfanyl-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-[(2S,3S,4S,5R,6R)-3-methoxy-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-2-yl]oxyhexanoate
CID 11706955
[(3R,6R)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 134841126
methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate
CID 10322670
[(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 138981486
[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 14131744
(7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 20832545
[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-phenylmethoxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 24813283
6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 72975874
[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-2-ethylsulfanyl-6-methyl-4-phenylmethoxyoxan-3-yl] 4,4-bis(ethylsulfanyl)pentanoate
CID 11520401
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
N-[(3S,4R,5S,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 167040683
(3-acetyloxy-2-phenylmethoxyoxan-4-yl) acetate
CID 23271774

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-2-ethylsulfanyl-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6R)-2-ethylsulfanyl-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-3-yl] acetate (CID 44631636) is [(3S,4S,5R,6R)-2-ethylsulfanyl-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6R)-2-ethylsulfanyl-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6R)-2-ethylsulfanyl-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-3-yl] acetate is CCSC1O[C@H](C)[C@@H](NC(=O)[C@H]2CCO[C@@H](c3ccccc3)O2)[C@H](OCc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R,6R)-2-ethylsulfanyl-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-3-yl] acetate?
The InChIKey is MJZXMKJMPDLSIB-UJQFNZNMSA-N. The full InChI is InChI=1S/C28H35NO7S/c1-4-37-28-25(35-19(3)30)24(33-17-20-11-7-5-8-12-20)23(18(2)34-28)29-26(31)22-15-16-32-27(36-22)21-13-9-6-10-14-21/h5-14,18,22-25,27-28H,4,15-17H2,1-3H3,(H,29,31)/t18-,22-,23-,24+,25+,27-,28?/m1/s1.
What are the key properties of [(3S,4S,5R,6R)-2-ethylsulfanyl-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-3-yl] acetate?
[(3S,4S,5R,6R)-2-ethylsulfanyl-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 529.66 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-2-ethylsulfanyl-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 44631636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).