(2S,4S,5R,6R)-5-acetamido-2-[5-[3-[3-[bis[3-[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propoxy]propyl]-phenylsilyl]propoxy]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C72H125N3O27S6Si — CID 45270681

IUPAC(2S,4S,5R,6R)-5-acetamido-2-[5-[3-[3-[bis[3-[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propoxy]propyl]-phenylsilyl]propoxy]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](SCCCCCSCCCOCCC[Si](CCCOCCCSCCCCCS[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(CCCOCCCSCCCCCS[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)c2ccccc2)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C72H125N3O27S6Si/c1-48(79)73-58-52(82)42-70(67(91)92,100-64(58)61(88)55(85)45-76)106-36-13-5-10-30-103-33-16-24-97-27-19-39-109(51-22-8-4-9-23-51,40-20-28-98-25-17-34-104-31-11-6-14-37-107-71(68(93)94)43-53(83)59(74-49(2)80)65(101-71)62(89)56(86)46-77)41-21-29-99-26-18-35-105-32-12-7-15-38-108-72(69(95)96)44-54(84)60(75-50(3)81)66(102-72)63(90)57(87)47-78/h4,8-9,22-23,52-66,76-78,82-90H,5-7,10-21,24-47H2,1-3H3,(H,73,79)(H,74,80)(H,75,81)(H,91,92)(H,93,94)(H,95,96)/t52-,53-,54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,70-,71-,72-/m0/s1
InChIKeyHUXFLVTYPWZHOM-XKQVQYQKSA-N
MW1685.27 g/mol
LogP2.09
Rot. Bonds61

About (2S,4S,5R,6R)-5-acetamido-2-[5-[3-[3-[bis[3-[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propoxy]propyl]-phenylsilyl]propoxy]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-5-acetamido-2-[5-[3-[3-[bis[3-[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propoxy]propyl]-phenylsilyl]propoxy]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 45270681) has the molecular formula C72H125N3O27S6Si and a molecular weight of 1685.27 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-2-[5-[3-[3-[bis[3-[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propoxy]propyl]-phenylsilyl]propoxy]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R)-5-acetamido-2-[5-[3-[3-[bis[3-[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propoxy]propyl]-phenylsilyl]propoxy]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID45270681
Molecular FormulaC72H125N3O27S6Si
Molecular Weight1685.27 g/mol
Exact Mass1683.66
IUPAC Name(2S,4S,5R,6R)-5-acetamido-2-[5-[3-[3-[bis[3-[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propoxy]propyl]-phenylsilyl]propoxy]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](SCCCCCSCCCOCCC[Si](CCCOCCCSCCCCCS[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(CCCOCCCSCCCCCS[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)c2ccccc2)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C72H125N3O27S6Si/c1-48(79)73-58-52(82)42-70(67(91)92,100-64(58)61(88)55(85)45-76)106-36-13-5-10-30-103-33-16-24-97-27-19-39-109(51-22-8-4-9-23-51,40-20-28-98-25-17-34-104-31-11-6-14-37-107-71(68(93)94)43-53(83)59(74-49(2)80)65(101-71)62(89)56(86)46-77)41-21-29-99-26-18-35-105-32-12-7-15-38-108-72(69(95)96)44-54(84)60(75-50(3)81)66(102-72)63(90)57(87)47-78/h4,8-9,22-23,52-66,76-78,82-90H,5-7,10-21,24-47H2,1-3H3,(H,73,79)(H,74,80)(H,75,81)(H,91,92)(H,93,94)(H,95,96)/t52-,53-,54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,70-,71-,72-/m0/s1
InChIKeyHUXFLVTYPWZHOM-XKQVQYQKSA-N
XLogP2.09
TPSA497.34 Ų
H-Bond Donors18
H-Bond Acceptors30
Rotatable Bonds61
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001685.27
LogP ≤ 52.09
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze (2S,4S,5R,6R)-5-acetamido-2-[5-[3-[3-[bis[3-[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propoxy]propyl]-phenylsilyl]propoxy]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[5-[3-[3-[bis[3-[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propoxy]propyl]-phenylsilyl]propoxy]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[5-[3-[3-[bis[3-[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propoxy]propyl]-phenylsilyl]propoxy]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 45270681) is (2S,4S,5R,6R)-5-acetamido-2-[5-[3-[3-[bis[3-[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propoxy]propyl]-phenylsilyl]propoxy]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-5-acetamido-2-[5-[3-[3-[bis[3-[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propoxy]propyl]-phenylsilyl]propoxy]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-2-[5-[3-[3-[bis[3-[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propoxy]propyl]-phenylsilyl]propoxy]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](SCCCCCSCCCOCCC[Si](CCCOCCCSCCCCCS[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(CCCOCCCSCCCCCS[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)c2ccccc2)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (2S,4S,5R,6R)-5-acetamido-2-[5-[3-[3-[bis[3-[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propoxy]propyl]-phenylsilyl]propoxy]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is HUXFLVTYPWZHOM-XKQVQYQKSA-N. The full InChI is InChI=1S/C72H125N3O27S6Si/c1-48(79)73-58-52(82)42-70(67(91)92,100-64(58)61(88)55(85)45-76)106-36-13-5-10-30-103-33-16-24-97-27-19-39-109(51-22-8-4-9-23-51,40-20-28-98-25-17-34-104-31-11-6-14-37-107-71(68(93)94)43-53(83)59(74-49(2)80)65(101-71)62(89)56(86)46-77)41-21-29-99-26-18-35-105-32-12-7-15-38-108-72(69(95)96)44-54(84)60(75-50(3)81)66(102-72)63(90)57(87)47-78/h4,8-9,22-23,52-66,76-78,82-90H,5-7,10-21,24-47H2,1-3H3,(H,73,79)(H,74,80)(H,75,81)(H,91,92)(H,93,94)(H,95,96)/t52-,53-,54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,70-,71-,72-/m0/s1.
What are the key properties of (2S,4S,5R,6R)-5-acetamido-2-[5-[3-[3-[bis[3-[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propoxy]propyl]-phenylsilyl]propoxy]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,4S,5R,6R)-5-acetamido-2-[5-[3-[3-[bis[3-[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propoxy]propyl]-phenylsilyl]propoxy]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1685.27 g/mol, XLogP of 2.09, 61 rotatable bonds, 18 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-5-acetamido-2-[5-[3-[3-[bis[3-[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propoxy]propyl]-phenylsilyl]propoxy]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 45270681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).