[5-[3-azido-5-[5-[3-azido-5-[5-[3-azido-4-butoxy-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]-2-hydroxyoxan-3-yl] benzoate

C102H132Cl3N9O36 — CID 121449243

IUPAC[5-[3-azido-5-[5-[3-azido-5-[5-[3-azido-4-butoxy-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]-2-hydroxyoxan-3-yl] benzoate
SMILESCCCCOC1C(N=[N+]=[N-])C(OC2C(COC(=O)CCl)OC(OC3C(CO)OC(OC4C(COC(=O)CCl)OC(OC5C(CO)OC(OC6C(COC(=O)CCl)OC(O)C(OC(=O)c7ccccc7)C6OCCCC)C(N=[N+]=[N-])C5OCCCC)C(OC(=O)c5ccccc5)C4OCCCC)C(N=[N+]=[N-])C3OCCCC)C(OC(=O)c3ccccc3)C2OCCCC)OC(CO)C1OC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C102H132Cl3N9O36/c1-7-13-42-126-84-75(109-112-106)97(145-81-69(55-132-72(118)48-103)136-96(124)90(87(81)129-45-16-10-4)142-93(121)58-32-22-19-23-33-58)137-66(51-115)78(84)148-100-91(143-94(122)59-34-24-20-25-35-59)88(130-46-17-11-5)82(70(140-100)56-133-73(119)49-104)146-98-76(110-113-107)85(127-43-14-8-2)79(67(52-116)138-98)149-101-92(144-95(123)60-36-26-21-27-37-60)89(131-47-18-12-6)83(71(141-101)57-134-74(120)50-105)147-99-77(111-114-108)86(128-44-15-9-3)80(68(53-117)139-99)150-102(125)135-54-65-63-40-30-28-38-61(63)62-39-29-31-41-64(62)65/h19-41,65-71,75-92,96-101,115-117,124H,7-18,42-57H2,1-6H3
InChIKeyVEDLGLWXUKRINY-UHFFFAOYSA-N
MW2166.56 g/mol
LogP12.74
Rot. Bonds58

About [5-[3-azido-5-[5-[3-azido-5-[5-[3-azido-4-butoxy-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]-2-hydroxyoxan-3-yl] benzoate

[5-[3-azido-5-[5-[3-azido-5-[5-[3-azido-4-butoxy-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]-2-hydroxyoxan-3-yl] benzoate (PubChem CID 121449243) has the molecular formula C102H132Cl3N9O36 and a molecular weight of 2166.56 g/mol. Its IUPAC name is [5-[3-azido-5-[5-[3-azido-5-[5-[3-azido-4-butoxy-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]-2-hydroxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[5-[3-azido-5-[5-[3-azido-5-[5-[3-azido-4-butoxy-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]-2-hydroxyoxan-3-yl] benzoate
PubChem CID121449243
Molecular FormulaC102H132Cl3N9O36
Molecular Weight2166.56 g/mol
Exact Mass2163.78
IUPAC Name[5-[3-azido-5-[5-[3-azido-5-[5-[3-azido-4-butoxy-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]-2-hydroxyoxan-3-yl] benzoate
SMILESCCCCOC1C(N=[N+]=[N-])C(OC2C(COC(=O)CCl)OC(OC3C(CO)OC(OC4C(COC(=O)CCl)OC(OC5C(CO)OC(OC6C(COC(=O)CCl)OC(O)C(OC(=O)c7ccccc7)C6OCCCC)C(N=[N+]=[N-])C5OCCCC)C(OC(=O)c5ccccc5)C4OCCCC)C(N=[N+]=[N-])C3OCCCC)C(OC(=O)c3ccccc3)C2OCCCC)OC(CO)C1OC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C102H132Cl3N9O36/c1-7-13-42-126-84-75(109-112-106)97(145-81-69(55-132-72(118)48-103)136-96(124)90(87(81)129-45-16-10-4)142-93(121)58-32-22-19-23-33-58)137-66(51-115)78(84)148-100-91(143-94(122)59-34-24-20-25-35-59)88(130-46-17-11-5)82(70(140-100)56-133-73(119)49-104)146-98-76(110-113-107)85(127-43-14-8-2)79(67(52-116)138-98)149-101-92(144-95(123)60-36-26-21-27-37-60)89(131-47-18-12-6)83(71(141-101)57-134-74(120)50-105)147-99-77(111-114-108)86(128-44-15-9-3)80(68(53-117)139-99)150-102(125)135-54-65-63-40-30-28-38-61(63)62-39-29-31-41-64(62)65/h19-41,65-71,75-92,96-101,115-117,124H,7-18,42-57H2,1-6H3
InChIKeyVEDLGLWXUKRINY-UHFFFAOYSA-N
XLogP12.74
TPSA577.44 Ų
H-Bond Donors4
H-Bond Acceptors39
Rotatable Bonds58
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002166.56
LogP ≤ 512.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Analyze [5-[3-azido-5-[5-[3-azido-5-[5-[3-azido-4-butoxy-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]-2-hydroxyoxan-3-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[5-azido-4-butoxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[3-azido-4,5-dibutoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-3-yl] benzoate
CID 121285242
methyl (3S,6R)-6-[(3S,6S)-5-azido-6-[(3R,6R)-6-[(3S,6S)-5-azido-2-(benzoyloxymethyl)-4-butoxy-6-methoxyoxan-3-yl]oxy-5-benzoyloxy-4-butoxy-2-methoxycarbonyloxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dibutoxyoxan-2-yl]oxy-4,5-dibutoxyoxane-2-carboxylate
CID 88864284
[(6S,7S,8aR)-6-[(3R,4S,6R)-5-butoxy-2-(butoxymethyl)-6-[(2S,3S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)oxan-3-yl]oxy-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 90277726
[(2S,3R,4S,5R,6R)-5-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(2-chloroacetyl)oxymethyl]-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate
CID 66557062
[(3R,4S,6R)-4,5-dibenzoyloxy-6-butoxy-3-[(2S,4S,5S)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 89404794
[(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 91571162
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6R)-5-azido-6-[(1S,2R,3S,4S,5R,6S)-2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxy-2-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 23251062
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-dibutoxyphosphoryloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-3-yl] benzoate
CID 71722596
[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[(2R,3R,4R,5R,6R)-3-azido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-4,5-dibenzoyloxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate
CID 132514488
[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate
CID 162496053
methyl (3R,4S,6R)-6-[(3R,4R,6S)-5-azido-6-[(3R,4R,6R)-6-[(3R,4R,6R)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5R)-3-azido-6-(benzoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 146029891
[(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 89167969

Frequently Asked Questions

What is the IUPAC name of [5-[3-azido-5-[5-[3-azido-5-[5-[3-azido-4-butoxy-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]-2-hydroxyoxan-3-yl] benzoate?
The IUPAC name of [5-[3-azido-5-[5-[3-azido-5-[5-[3-azido-4-butoxy-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]-2-hydroxyoxan-3-yl] benzoate (CID 121449243) is [5-[3-azido-5-[5-[3-azido-5-[5-[3-azido-4-butoxy-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]-2-hydroxyoxan-3-yl] benzoate.
What is the SMILES notation for [5-[3-azido-5-[5-[3-azido-5-[5-[3-azido-4-butoxy-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]-2-hydroxyoxan-3-yl] benzoate?
The canonical SMILES for [5-[3-azido-5-[5-[3-azido-5-[5-[3-azido-4-butoxy-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]-2-hydroxyoxan-3-yl] benzoate is CCCCOC1C(N=[N+]=[N-])C(OC2C(COC(=O)CCl)OC(OC3C(CO)OC(OC4C(COC(=O)CCl)OC(OC5C(CO)OC(OC6C(COC(=O)CCl)OC(O)C(OC(=O)c7ccccc7)C6OCCCC)C(N=[N+]=[N-])C5OCCCC)C(OC(=O)c5ccccc5)C4OCCCC)C(N=[N+]=[N-])C3OCCCC)C(OC(=O)c3ccccc3)C2OCCCC)OC(CO)C1OC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [5-[3-azido-5-[5-[3-azido-5-[5-[3-azido-4-butoxy-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]-2-hydroxyoxan-3-yl] benzoate?
The InChIKey is VEDLGLWXUKRINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H132Cl3N9O36/c1-7-13-42-126-84-75(109-112-106)97(145-81-69(55-132-72(118)48-103)136-96(124)90(87(81)129-45-16-10-4)142-93(121)58-32-22-19-23-33-58)137-66(51-115)78(84)148-100-91(143-94(122)59-34-24-20-25-35-59)88(130-46-17-11-5)82(70(140-100)56-133-73(119)49-104)146-98-76(110-113-107)85(127-43-14-8-2)79(67(52-116)138-98)149-101-92(144-95(123)60-36-26-21-27-37-60)89(131-47-18-12-6)83(71(141-101)57-134-74(120)50-105)147-99-77(111-114-108)86(128-44-15-9-3)80(68(53-117)139-99)150-102(125)135-54-65-63-40-30-28-38-61(63)62-39-29-31-41-64(62)65/h19-41,65-71,75-92,96-101,115-117,124H,7-18,42-57H2,1-6H3.
What are the key properties of [5-[3-azido-5-[5-[3-azido-5-[5-[3-azido-4-butoxy-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]-2-hydroxyoxan-3-yl] benzoate?
[5-[3-azido-5-[5-[3-azido-5-[5-[3-azido-4-butoxy-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]-2-hydroxyoxan-3-yl] benzoate has a molecular weight of 2166.56 g/mol, XLogP of 12.74, 58 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-azido-5-[5-[3-azido-5-[5-[3-azido-4-butoxy-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-benzoyloxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]oxan-2-yl]oxy-4-butoxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-butoxy-6-[(2-chloroacetyl)oxymethyl]-2-hydroxyoxan-3-yl] benzoate is sourced from PubChem (CID 121449243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).