[[6-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-5,5-bis[[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-3-oxohexanoyl]amino]methyl methyl hydrogen phosphate

C49H86NO27P — CID 159517850

About [[6-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-5,5-bis[[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-3-oxohexanoyl]amino]methyl methyl hydrogen phosphate

[[6-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-5,5-bis[[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-3-oxohexanoyl]amino]methyl methyl hydrogen phosphate (PubChem CID 159517850) has the molecular formula C49H86NO27P and a molecular weight of 1152.18 g/mol. Its IUPAC name is [[6-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-5,5-bis[[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-3-oxohexanoyl]amino]methyl methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[6-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-5,5-bis[[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-3-oxohexanoyl]amino]methyl methyl hydrogen phosphate
• PubChem CID: 159517850
• Molecular Formula: C49H86NO27P
• Molecular Weight: 1152.18 g/mol
• Exact Mass: 1151.51
• IUPAC Name: [[6-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-5,5-bis[[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-3-oxohexanoyl]amino]methyl methyl hydrogen phosphate
• SMILES: COP(=O)(O)OCNC(=O)CC(=O)CC(COCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C)(COCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C)COCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C
• InChI: InChI=1S/C49H86NO27P/c1-29-40(59)43(62)36(19-51)75-46(29)71-14-8-5-11-32(54)22-68-25-49(18-35(57)17-39(58)50-28-74-78(65,66)67-4,26-69-23-33(55)12-6-9-15-72-47-30(2)41(60)44(63)37(20-52)76-47)27-70-24-34(56)13-7-10-16-73-48-31(3)42(61)45(64)38(21-53)77-48/h29-31,36-38,40-48,51-53,59-64H,5-28H2,1-4H3,(H,50,58)(H,65,66)/t29-,30-,31-,36?,37?,38?,40?,41?,42?,43-,44-,45-,46+,47+,48+,49?/m0/s1
• InChIKey: MBKVKEBQWIRRKV-QHSKIESFSA-N
• XLogP: -2.30
• TPSA: 418.28 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 41
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.18
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[6-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-5,5-bis[[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-3-oxohexanoyl]amino]methyl methyl hydrogen phosphate?

The IUPAC name of [[6-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-5,5-bis[[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-3-oxohexanoyl]amino]methyl methyl hydrogen phosphate (CID 159517850) is [[6-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-5,5-bis[[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-3-oxohexanoyl]amino]methyl methyl hydrogen phosphate.

What is the SMILES notation for [[6-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-5,5-bis[[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-3-oxohexanoyl]amino]methyl methyl hydrogen phosphate?

The canonical SMILES for [[6-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-5,5-bis[[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-3-oxohexanoyl]amino]methyl methyl hydrogen phosphate is COP(=O)(O)OCNC(=O)CC(=O)CC(COCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C)(COCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C)COCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C.

What is the InChIKey of [[6-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-5,5-bis[[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-3-oxohexanoyl]amino]methyl methyl hydrogen phosphate?

The InChIKey is MBKVKEBQWIRRKV-QHSKIESFSA-N. The full InChI is InChI=1S/C49H86NO27P/c1-29-40(59)43(62)36(19-51)75-46(29)71-14-8-5-11-32(54)22-68-25-49(18-35(57)17-39(58)50-28-74-78(65,66)67-4,26-69-23-33(55)12-6-9-15-72-47-30(2)41(60)44(63)37(20-52)76-47)27-70-24-34(56)13-7-10-16-73-48-31(3)42(61)45(64)38(21-53)77-48/h29-31,36-38,40-48,51-53,59-64H,5-28H2,1-4H3,(H,50,58)(H,65,66)/t29-,30-,31-,36?,37?,38?,40?,41?,42?,43-,44-,45-,46+,47+,48+,49?/m0/s1.

What are the key properties of [[6-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-5,5-bis[[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-3-oxohexanoyl]amino]methyl methyl hydrogen phosphate?

[[6-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-5,5-bis[[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-3-oxohexanoyl]amino]methyl methyl hydrogen phosphate has a molecular weight of 1152.18 g/mol, XLogP of -2.30, 41 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [[6-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-5,5-bis[[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]-3-oxohexanoyl]amino]methyl methyl hydrogen phosphate is sourced from PubChem (CID 159517850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).