N-[(2R,3S,4R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-13-oxo-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide

C85H148N2O35 — CID 10396775

About N-[(2R,3S,4R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-13-oxo-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide

N-[(2R,3S,4R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-13-oxo-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide (PubChem CID 10396775) has the molecular formula C85H148N2O35 and a molecular weight of 1758.10 g/mol. Its IUPAC name is N-[(2R,3S,4R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-13-oxo-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,3S,4R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-13-oxo-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide
• PubChem CID: 10396775
• Molecular Formula: C85H148N2O35
• Molecular Weight: 1758.10 g/mol
• Exact Mass: 1756.99
• IUPAC Name: N-[(2R,3S,4R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-13-oxo-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide
• SMILES: CCC[C@@H](O[C@H]1C[C@](C)(NC(C)=O)[C@H](O)[C@H](C)O1)[C@@H](C)[C@@H](O)[C@@H](/C=C/[C@H](O)[C@@H](C)[C@@H]1C/C=C(\C)[C@@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C[C@@H](O)[C@@H](C)[C@H](O)C[C@@H]2C[C@H](O)[C@@H](O)[C@](O)(C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O[C@H]4C[C@@H](NC(C)=O)[C@H](O)[C@@H](C)O4)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)CC[C@@H](O)C[C@@H](O)C/C=C(\CC)C(=O)O1)O2)CC
• InChI: InChI=1S/C85H148N2O35/c1-17-20-59(115-65-35-84(16,87-48(15)90)78(107)46(13)112-65)41(8)67(98)49(18-2)24-27-55(93)40(7)60-28-22-38(5)66(97)42(9)61(117-82-75(106)73(104)71(102)63(36-88)119-82)33-57(95)39(6)56(94)30-53-31-58(96)79(108)85(110,122-53)34-62(37(4)21-25-51(91)29-52(92)26-23-50(19-3)80(109)116-60)118-83-77(121-81-74(105)72(103)69(100)44(11)113-81)76(70(101)45(12)114-83)120-64-32-54(86-47(14)89)68(99)43(10)111-64/h22-24,27,37,39-46,49,51-79,81-83,88,91-108,110H,17-21,25-26,28-36H2,1-16H3,(H,86,89)(H,87,90)/b27-24+,38-22+,50-23+/t37-,39-,40+,41+,42-,43+,44+,45+,46-,49+,51+,52-,53+,54+,55-,56+,57+,58-,59+,60-,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71+,72-,73-,74+,75-,76-,77+,78+,79+,81-,82+,83-,84-,85-/m0/s1
• InChIKey: DVASNOGCMYWTIV-IKLSEJFZSA-N
• XLogP: -1.35
• TPSA: 590.63 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 35
• Rotatable Bonds: 24
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1758.10
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-13-oxo-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide?

The IUPAC name of N-[(2R,3S,4R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-13-oxo-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide (CID 10396775) is N-[(2R,3S,4R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-13-oxo-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide.

What is the SMILES notation for N-[(2R,3S,4R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-13-oxo-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide?

The canonical SMILES for N-[(2R,3S,4R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-13-oxo-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide is CCC[C@@H](O[C@H]1C[C@](C)(NC(C)=O)[C@H](O)[C@H](C)O1)[C@@H](C)[C@@H](O)[C@@H](/C=C/[C@H](O)[C@@H](C)[C@@H]1C/C=C(\C)[C@@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C[C@@H](O)[C@@H](C)[C@H](O)C[C@@H]2C[C@H](O)[C@@H](O)[C@](O)(C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O[C@H]4C[C@@H](NC(C)=O)[C@H](O)[C@@H](C)O4)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)CC[C@@H](O)C[C@@H](O)C/C=C(\CC)C(=O)O1)O2)CC.

What is the InChIKey of N-[(2R,3S,4R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-13-oxo-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide?

The InChIKey is DVASNOGCMYWTIV-IKLSEJFZSA-N. The full InChI is InChI=1S/C85H148N2O35/c1-17-20-59(115-65-35-84(16,87-48(15)90)78(107)46(13)112-65)41(8)67(98)49(18-2)24-27-55(93)40(7)60-28-22-38(5)66(97)42(9)61(117-82-75(106)73(104)71(102)63(36-88)119-82)33-57(95)39(6)56(94)30-53-31-58(96)79(108)85(110,122-53)34-62(37(4)21-25-51(91)29-52(92)26-23-50(19-3)80(109)116-60)118-83-77(121-81-74(105)72(103)69(100)44(11)113-81)76(70(101)45(12)114-83)120-64-32-54(86-47(14)89)68(99)43(10)111-64/h22-24,27,37,39-46,49,51-79,81-83,88,91-108,110H,17-21,25-26,28-36H2,1-16H3,(H,86,89)(H,87,90)/b27-24+,38-22+,50-23+/t37-,39-,40+,41+,42-,43+,44+,45+,46-,49+,51+,52-,53+,54+,55-,56+,57+,58-,59+,60-,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71+,72-,73-,74+,75-,76-,77+,78+,79+,81-,82+,83-,84-,85-/m0/s1.

What are the key properties of N-[(2R,3S,4R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-13-oxo-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide?

N-[(2R,3S,4R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-13-oxo-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide has a molecular weight of 1758.10 g/mol, XLogP of -1.35, 24 rotatable bonds, 22 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S,4R,6S)-6-[(2R,3R,4S,5R,6R)-2-[[(1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-acetamido-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-13-oxo-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]acetamide is sourced from PubChem (CID 10396775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).