N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-7-(diheptylamino)heptanamide

C89H130N2O11 — CID 139250672

IUPACN-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-7-(diheptylamino)heptanamide
SMILESCCCCCCCCCCCCCC[C@@H](OCc1ccc(OC)cc1)[C@@H](OCc1ccc(OC)cc1)[C@H](CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCN(CCCCCCC)CCCCCCC
InChIInChI=1S/C89H130N2O11/c1-6-9-12-15-16-17-18-19-20-21-22-39-52-82(96-66-77-54-58-79(93-4)59-55-77)85(97-70-78-56-60-80(94-5)61-57-78)81(90-84(92)53-40-23-26-43-64-91(62-41-24-13-10-7-2)63-42-25-14-11-8-3)71-101-89-88(100-69-76-50-37-30-38-51-76)87(99-68-75-48-35-29-36-49-75)86(98-67-74-46-33-28-34-47-74)83(102-89)72-95-65-73-44-31-27-32-45-73/h27-38,44-51,54-61,81-83,85-89H,6-26,39-43,52-53,62-72H2,1-5H3,(H,90,92)/t81-,82+,83+,85-,86-,87-,88+,89-/m0/s1
InChIKeySMTHCAOYQQUODW-USYURUERSA-N
MW1404.02 g/mol
LogP20.66
Rot. Bonds59

About N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-7-(diheptylamino)heptanamide

N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-7-(diheptylamino)heptanamide (PubChem CID 139250672) has the molecular formula C89H130N2O11 and a molecular weight of 1404.02 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-7-(diheptylamino)heptanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-7-(diheptylamino)heptanamide
PubChem CID139250672
Molecular FormulaC89H130N2O11
Molecular Weight1404.02 g/mol
Exact Mass1402.97
IUPAC NameN-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-7-(diheptylamino)heptanamide
SMILESCCCCCCCCCCCCCC[C@@H](OCc1ccc(OC)cc1)[C@@H](OCc1ccc(OC)cc1)[C@H](CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCN(CCCCCCC)CCCCCCC
InChIInChI=1S/C89H130N2O11/c1-6-9-12-15-16-17-18-19-20-21-22-39-52-82(96-66-77-54-58-79(93-4)59-55-77)85(97-70-78-56-60-80(94-5)61-57-78)81(90-84(92)53-40-23-26-43-64-91(62-41-24-13-10-7-2)63-42-25-14-11-8-3)71-101-89-88(100-69-76-50-37-30-38-51-76)87(99-68-75-48-35-29-36-49-75)86(98-67-74-46-33-28-34-47-74)83(102-89)72-95-65-73-44-31-27-32-45-73/h27-38,44-51,54-61,81-83,85-89H,6-26,39-43,52-53,62-72H2,1-5H3,(H,90,92)/t81-,82+,83+,85-,86-,87-,88+,89-/m0/s1
InChIKeySMTHCAOYQQUODW-USYURUERSA-N
XLogP20.66
TPSA124.64 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds59
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001404.02
LogP ≤ 520.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-7-(diheptylamino)heptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-7-(diheptylamino)heptanamide?
The IUPAC name of N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-7-(diheptylamino)heptanamide (CID 139250672) is N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-7-(diheptylamino)heptanamide.
What is the SMILES notation for N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-7-(diheptylamino)heptanamide?
The canonical SMILES for N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-7-(diheptylamino)heptanamide is CCCCCCCCCCCCCC[C@@H](OCc1ccc(OC)cc1)[C@@H](OCc1ccc(OC)cc1)[C@H](CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)CCCCCCN(CCCCCCC)CCCCCCC.
What is the InChIKey of N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-7-(diheptylamino)heptanamide?
The InChIKey is SMTHCAOYQQUODW-USYURUERSA-N. The full InChI is InChI=1S/C89H130N2O11/c1-6-9-12-15-16-17-18-19-20-21-22-39-52-82(96-66-77-54-58-79(93-4)59-55-77)85(97-70-78-56-60-80(94-5)61-57-78)81(90-84(92)53-40-23-26-43-64-91(62-41-24-13-10-7-2)63-42-25-14-11-8-3)71-101-89-88(100-69-76-50-37-30-38-51-76)87(99-68-75-48-35-29-36-49-75)86(98-67-74-46-33-28-34-47-74)83(102-89)72-95-65-73-44-31-27-32-45-73/h27-38,44-51,54-61,81-83,85-89H,6-26,39-43,52-53,62-72H2,1-5H3,(H,90,92)/t81-,82+,83+,85-,86-,87-,88+,89-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-7-(diheptylamino)heptanamide?
N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-7-(diheptylamino)heptanamide has a molecular weight of 1404.02 g/mol, XLogP of 20.66, 59 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-7-(diheptylamino)heptanamide is sourced from PubChem (CID 139250672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).