[2-[3-[6-[(1R,3R,4S)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[2-(hydroxymethyl)-3-(3-propan-2-yloxypropoxy)propoxy]propyl hydrogen phosphate

C68H135NO38P4 — CID 159568483

About [2-[3-[6-[(1R,3R,4S)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[2-(hydroxymethyl)-3-(3-propan-2-yloxypropoxy)propoxy]propyl hydrogen phosphate

[2-[3-[6-[(1R,3R,4S)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[2-(hydroxymethyl)-3-(3-propan-2-yloxypropoxy)propoxy]propyl hydrogen phosphate (PubChem CID 159568483) has the molecular formula C68H135NO38P4 and a molecular weight of 1698.69 g/mol. Its IUPAC name is [2-[3-[6-[(1R,3R,4S)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[2-(hydroxymethyl)-3-(3-propan-2-yloxypropoxy)propoxy]propyl hydrogen phosphate.

Molecular Properties

• Compound Name: [2-[3-[6-[(1R,3R,4S)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[2-(hydroxymethyl)-3-(3-propan-2-yloxypropoxy)propoxy]propyl hydrogen phosphate
• PubChem CID: 159568483
• Molecular Formula: C68H135NO38P4
• Molecular Weight: 1698.69 g/mol
• Exact Mass: 1697.76
• IUPAC Name: [2-[3-[6-[(1R,3R,4S)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[2-(hydroxymethyl)-3-(3-propan-2-yloxypropoxy)propoxy]propyl hydrogen phosphate
• SMILES: CC(=O)NC1[C@@H](O)[C@@H](O)C(CO)C[C@H]1OCCCCCCOP(=O)(O)OCCCOCC(COCCCOP(=O)(O)OCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCCCOP(=O)(O)OCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COP(=O)(O)OCCCOCC(CO)COCCCOC(C)C
• InChI: InChI=1S/C68H135NO38P4/c1-50(2)94-31-18-23-89-44-54(40-70)45-90-24-19-35-104-111(87,88)105-49-68(47-92-26-21-37-102-109(83,84)99-33-16-10-7-13-29-96-66-51(3)60(75)63(78)57(42-72)106-66,48-93-27-22-38-103-110(85,86)100-34-17-11-8-14-30-97-67-52(4)61(76)64(79)58(43-73)107-67)46-91-25-20-36-101-108(81,82)98-32-15-9-6-12-28-95-56-39-55(41-71)62(77)65(80)59(56)69-53(5)74/h50-52,54-67,70-73,75-80H,6-49H2,1-5H3,(H,69,74)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t51?,52?,54?,55?,56-,57?,58?,59?,60-,61-,62+,63+,64+,65-,66-,67-,68?/m1/s1
• InChIKey: MHMWUPPNZXKJAM-VUCDCQIFSA-N
• XLogP: 3.06
• TPSA: 555.97 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 34
• Rotatable Bonds: 70
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1698.69
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-[6-[(1R,3R,4S)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[2-(hydroxymethyl)-3-(3-propan-2-yloxypropoxy)propoxy]propyl hydrogen phosphate?

The IUPAC name of [2-[3-[6-[(1R,3R,4S)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[2-(hydroxymethyl)-3-(3-propan-2-yloxypropoxy)propoxy]propyl hydrogen phosphate (CID 159568483) is [2-[3-[6-[(1R,3R,4S)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[2-(hydroxymethyl)-3-(3-propan-2-yloxypropoxy)propoxy]propyl hydrogen phosphate.

What is the SMILES notation for [2-[3-[6-[(1R,3R,4S)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[2-(hydroxymethyl)-3-(3-propan-2-yloxypropoxy)propoxy]propyl hydrogen phosphate?

The canonical SMILES for [2-[3-[6-[(1R,3R,4S)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[2-(hydroxymethyl)-3-(3-propan-2-yloxypropoxy)propoxy]propyl hydrogen phosphate is CC(=O)NC1[C@@H](O)[C@@H](O)C(CO)C[C@H]1OCCCCCCOP(=O)(O)OCCCOCC(COCCCOP(=O)(O)OCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCCCOP(=O)(O)OCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COP(=O)(O)OCCCOCC(CO)COCCCOC(C)C.

What is the InChIKey of [2-[3-[6-[(1R,3R,4S)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[2-(hydroxymethyl)-3-(3-propan-2-yloxypropoxy)propoxy]propyl hydrogen phosphate?

The InChIKey is MHMWUPPNZXKJAM-VUCDCQIFSA-N. The full InChI is InChI=1S/C68H135NO38P4/c1-50(2)94-31-18-23-89-44-54(40-70)45-90-24-19-35-104-111(87,88)105-49-68(47-92-26-21-37-102-109(83,84)99-33-16-10-7-13-29-96-66-51(3)60(75)63(78)57(42-72)106-66,48-93-27-22-38-103-110(85,86)100-34-17-11-8-14-30-97-67-52(4)61(76)64(79)58(43-73)107-67)46-91-25-20-36-101-108(81,82)98-32-15-9-6-12-28-95-56-39-55(41-71)62(77)65(80)59(56)69-53(5)74/h50-52,54-67,70-73,75-80H,6-49H2,1-5H3,(H,69,74)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t51?,52?,54?,55?,56-,57?,58?,59?,60-,61-,62+,63+,64+,65-,66-,67-,68?/m1/s1.

What are the key properties of [2-[3-[6-[(1R,3R,4S)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[2-(hydroxymethyl)-3-(3-propan-2-yloxypropoxy)propoxy]propyl hydrogen phosphate?

[2-[3-[6-[(1R,3R,4S)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[2-(hydroxymethyl)-3-(3-propan-2-yloxypropoxy)propoxy]propyl hydrogen phosphate has a molecular weight of 1698.69 g/mol, XLogP of 3.06, 70 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[6-[(1R,3R,4S)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]-3-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxy]-2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexoxy-hydroxyphosphoryl]oxypropoxymethyl]propyl] 3-[2-(hydroxymethyl)-3-(3-propan-2-yloxypropoxy)propoxy]propyl hydrogen phosphate is sourced from PubChem (CID 159568483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).