N-[(2R,3R,4R,5S,6R)-4-[[(2R,4aR,6R,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-octoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

C51H63NO10 — CID 10581398

IUPACN-[(2R,3R,4R,5S,6R)-4-[[(2R,4aR,6R,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-octoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCCCCCCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[C@@H]2C[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)C2=O)[C@H]1NC(C)=O
InChIInChI=1S/C51H63NO10/c1-3-4-5-6-7-20-29-56-51-44(52-36(2)53)48(47(57-32-38-23-14-9-15-24-38)43(61-51)35-55-31-37-21-12-8-13-22-37)60-42-30-41-34-59-50(40-27-18-11-19-28-40)62-46(41)49(45(42)54)58-33-39-25-16-10-17-26-39/h8-19,21-28,41-44,46-51H,3-7,20,29-35H2,1-2H3,(H,52,53)/t41-,42-,43-,44-,46-,47-,48-,49-,50-,51-/m1/s1
InChIKeyKLFMDVPPHAMQKQ-YFMXNQATSA-N
MW850.06 g/mol
LogP8.44
Rot. Bonds22

About N-[(2R,3R,4R,5S,6R)-4-[[(2R,4aR,6R,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-octoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-4-[[(2R,4aR,6R,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-octoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (PubChem CID 10581398) has the molecular formula C51H63NO10 and a molecular weight of 850.06 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-4-[[(2R,4aR,6R,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-octoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-4-[[(2R,4aR,6R,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-octoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
PubChem CID10581398
Molecular FormulaC51H63NO10
Molecular Weight850.06 g/mol
Exact Mass849.45
IUPAC NameN-[(2R,3R,4R,5S,6R)-4-[[(2R,4aR,6R,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-octoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCCCCCCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[C@@H]2C[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)C2=O)[C@H]1NC(C)=O
InChIInChI=1S/C51H63NO10/c1-3-4-5-6-7-20-29-56-51-44(52-36(2)53)48(47(57-32-38-23-14-9-15-24-38)43(61-51)35-55-31-37-21-12-8-13-22-37)60-42-30-41-34-59-50(40-27-18-11-19-28-40)62-46(41)49(45(42)54)58-33-39-25-16-10-17-26-39/h8-19,21-28,41-44,46-51H,3-7,20,29-35H2,1-2H3,(H,52,53)/t41-,42-,43-,44-,46-,47-,48-,49-,50-,51-/m1/s1
InChIKeyKLFMDVPPHAMQKQ-YFMXNQATSA-N
XLogP8.44
TPSA120.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.06
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(2R,3R,4R,5S,6R)-4-[[(2R,4aR,6R,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-octoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide with MolForge

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Related Compounds

N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 10795161
[(2R,4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-octoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-yl] acetate
CID 10629544
methyl 9-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-[(2S,3S,4R,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate
CID 21307802
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190
N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-octoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate
CID 131723893
N-[(2R,3R,4R,5S,6R)-2-pent-4-enoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 15043143
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5R,6R)-2-octoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 11094437
N-[(2S,4aS,6R,7R,8S,8aR)-6-hexadecoxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 95371837
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
[(2R,4aS,6R,7S,8S,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tetradecanoate
CID 98045931
[(2R,4aS,6R,7S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tetradecanoate
CID 98045930

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-4-[[(2R,4aR,6R,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-octoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-4-[[(2R,4aR,6R,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-octoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (CID 10581398) is N-[(2R,3R,4R,5S,6R)-4-[[(2R,4aR,6R,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-octoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-4-[[(2R,4aR,6R,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-octoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-4-[[(2R,4aR,6R,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-octoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is CCCCCCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O[C@@H]2C[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)C2=O)[C@H]1NC(C)=O.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-4-[[(2R,4aR,6R,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-octoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The InChIKey is KLFMDVPPHAMQKQ-YFMXNQATSA-N. The full InChI is InChI=1S/C51H63NO10/c1-3-4-5-6-7-20-29-56-51-44(52-36(2)53)48(47(57-32-38-23-14-9-15-24-38)43(61-51)35-55-31-37-21-12-8-13-22-37)60-42-30-41-34-59-50(40-27-18-11-19-28-40)62-46(41)49(45(42)54)58-33-39-25-16-10-17-26-39/h8-19,21-28,41-44,46-51H,3-7,20,29-35H2,1-2H3,(H,52,53)/t41-,42-,43-,44-,46-,47-,48-,49-,50-,51-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-4-[[(2R,4aR,6R,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-octoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
N-[(2R,3R,4R,5S,6R)-4-[[(2R,4aR,6R,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-octoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide has a molecular weight of 850.06 g/mol, XLogP of 8.44, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-4-[[(2R,4aR,6R,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-octoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 10581398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).