[(4R,5R,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2S,3R,4R)-2,3-diethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] hydrogen sulfate

C46H58O11S — CID 88880681

IUPAC[(4R,5R,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2S,3R,4R)-2,3-diethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] hydrogen sulfate
SMILESCC[C@H]1[C@H](OCc2ccc(OC)cc2)CC(C[C@H]2OCO[C@H]([C@@H](COCc3ccccc3)OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OS(=O)(=O)O)[C@@H]1CC
InChIInChI=1S/C46H58O11S/c1-4-39-37(25-41(40(39)5-2)52-29-36-21-23-38(50-3)24-22-36)26-42-45(57-58(47,48)49)46(54-30-35-19-13-8-14-20-35)44(56-32-55-42)43(53-28-34-17-11-7-12-18-34)31-51-27-33-15-9-6-10-16-33/h6-24,37,39-46H,4-5,25-32H2,1-3H3,(H,47,48,49)/t37?,39-,40+,41+,42+,43+,44+,45+,46-/m0/s1
InChIKeyGPDXZHRAZRFNOA-YUKMGHCSSA-N
MW819.03 g/mol
LogP8.36
Rot. Bonds21

About [(4R,5R,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2S,3R,4R)-2,3-diethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] hydrogen sulfate

[(4R,5R,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2S,3R,4R)-2,3-diethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] hydrogen sulfate (PubChem CID 88880681) has the molecular formula C46H58O11S and a molecular weight of 819.03 g/mol. Its IUPAC name is [(4R,5R,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2S,3R,4R)-2,3-diethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(4R,5R,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2S,3R,4R)-2,3-diethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] hydrogen sulfate
PubChem CID88880681
Molecular FormulaC46H58O11S
Molecular Weight819.03 g/mol
Exact Mass818.37
IUPAC Name[(4R,5R,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2S,3R,4R)-2,3-diethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] hydrogen sulfate
SMILESCC[C@H]1[C@H](OCc2ccc(OC)cc2)CC(C[C@H]2OCO[C@H]([C@@H](COCc3ccccc3)OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OS(=O)(=O)O)[C@@H]1CC
InChIInChI=1S/C46H58O11S/c1-4-39-37(25-41(40(39)5-2)52-29-36-21-23-38(50-3)24-22-36)26-42-45(57-58(47,48)49)46(54-30-35-19-13-8-14-20-35)44(56-32-55-42)43(53-28-34-17-11-7-12-18-34)31-51-27-33-15-9-6-10-16-33/h6-24,37,39-46H,4-5,25-32H2,1-3H3,(H,47,48,49)/t37?,39-,40+,41+,42+,43+,44+,45+,46-/m0/s1
InChIKeyGPDXZHRAZRFNOA-YUKMGHCSSA-N
XLogP8.36
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.03
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(4R,5R,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2S,3R,4R)-2,3-diethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] hydrogen sulfate with MolForge

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Related Compounds

(2R,3S,4S,5S,6S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxane
CID 101344107
(2R)-2-[(1S)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]oxirane
CID 140633194
[(4S,5S,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] sulfate
CID 140606039
[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R)-2-[(1S)-2-hydroxy-1-phenylmethoxyethyl]-4-phenylmethoxyoxolan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] hydrogen sulfate
CID 25208623
[(4S,5R,6R)-4-[[(2R,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]cyclopentyl]methyl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
CID 89423372
(3aR,5R,6S,6aR)-5-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11813327
(3aR,5R,6S,6aR)-6-[(4-methoxyphenyl)methoxy]-5-[(1R)-1-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11071701
(3R)-3-[(2R,3R,5R,6R)-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]-3-[(4-methoxyphenyl)methoxy]propanal
CID 11191617
[(1S)-1-[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]-2-phenylmethoxyethyl] 4-nitrobenzoate
CID 11274445
(4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one
CID 10896942
(2R)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentyl]oxirane
CID 24900146
(2R,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 15613132

Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2S,3R,4R)-2,3-diethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] hydrogen sulfate?
The IUPAC name of [(4R,5R,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2S,3R,4R)-2,3-diethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] hydrogen sulfate (CID 88880681) is [(4R,5R,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2S,3R,4R)-2,3-diethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] hydrogen sulfate.
What is the SMILES notation for [(4R,5R,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2S,3R,4R)-2,3-diethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] hydrogen sulfate?
The canonical SMILES for [(4R,5R,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2S,3R,4R)-2,3-diethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] hydrogen sulfate is CC[C@H]1[C@H](OCc2ccc(OC)cc2)CC(C[C@H]2OCO[C@H]([C@@H](COCc3ccccc3)OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OS(=O)(=O)O)[C@@H]1CC.
What is the InChIKey of [(4R,5R,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2S,3R,4R)-2,3-diethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] hydrogen sulfate?
The InChIKey is GPDXZHRAZRFNOA-YUKMGHCSSA-N. The full InChI is InChI=1S/C46H58O11S/c1-4-39-37(25-41(40(39)5-2)52-29-36-21-23-38(50-3)24-22-36)26-42-45(57-58(47,48)49)46(54-30-35-19-13-8-14-20-35)44(56-32-55-42)43(53-28-34-17-11-7-12-18-34)31-51-27-33-15-9-6-10-16-33/h6-24,37,39-46H,4-5,25-32H2,1-3H3,(H,47,48,49)/t37?,39-,40+,41+,42+,43+,44+,45+,46-/m0/s1.
What are the key properties of [(4R,5R,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2S,3R,4R)-2,3-diethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] hydrogen sulfate?
[(4R,5R,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2S,3R,4R)-2,3-diethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] hydrogen sulfate has a molecular weight of 819.03 g/mol, XLogP of 8.36, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,6R,7R)-7-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-[[(2S,3R,4R)-2,3-diethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]methyl]-6-phenylmethoxy-1,3-dioxepan-5-yl] hydrogen sulfate is sourced from PubChem (CID 88880681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).