[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate

C73H127N3O34P3-3 — CID 147894592

About [(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate

[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate (PubChem CID 147894592) has the molecular formula C73H127N3O34P3-3 and a molecular weight of 1683.73 g/mol. Its IUPAC name is [(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate.

Molecular Properties

• Compound Name: [(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate
• PubChem CID: 147894592
• Molecular Formula: C73H127N3O34P3-3
• Molecular Weight: 1683.73 g/mol
• Exact Mass: 1682.75
• IUPAC Name: [(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate
• SMILES: COP(=O)([O-])OC[C@@H]1C[C@@H](OP(=O)([O-])OC[C@@H]2C[C@@H](OP(=O)([O-])OC[C@@H]3C[C@@H](O)CN3C(=O)CCCCCCC(=O)CCCCOC3OC(CO)C(O)C(O)C3C)CN2C(=O)CCCCCCC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)CN1C(=O)CCCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C
• InChI: InChI=1S/C73H130N3O34P3/c1-47-65(87)68(90)59(41-77)106-71(47)100-32-20-17-26-53(80)23-11-5-8-14-29-62(84)74-38-56(83)35-50(74)44-104-112(95,96)109-58-37-52(76(40-58)64(86)31-16-10-7-13-25-55(82)28-19-22-34-102-73-49(3)67(89)70(92)61(43-79)108-73)46-105-113(97,98)110-57-36-51(45-103-111(93,94)99-4)75(39-57)63(85)30-15-9-6-12-24-54(81)27-18-21-33-101-72-48(2)66(88)69(91)60(42-78)107-72/h47-52,56-61,65-73,77-79,83,87-92H,5-46H2,1-4H3,(H,93,94)(H,95,96)(H,97,98)/p-3/t47?,48?,49?,50-,51-,52-,56+,57+,58+,59?,60?,61?,65?,66?,67?,68?,69?,70?,71?,72?,73?/m0/s1
• InChIKey: IDAXSVLNCKMOBZ-FUGOKNMDSA-K
• XLogP: 1.54
• TPSA: 545.59 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 56
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1683.73
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	10
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 [(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate?

The IUPAC name of [(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate (CID 147894592) is [(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate.

What is the SMILES notation for [(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate?

The canonical SMILES for [(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate is COP(=O)([O-])OC[C@@H]1C[C@@H](OP(=O)([O-])OC[C@@H]2C[C@@H](OP(=O)([O-])OC[C@@H]3C[C@@H](O)CN3C(=O)CCCCCCC(=O)CCCCOC3OC(CO)C(O)C(O)C3C)CN2C(=O)CCCCCCC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)CN1C(=O)CCCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C.

What is the InChIKey of [(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate?

The InChIKey is IDAXSVLNCKMOBZ-FUGOKNMDSA-K. The full InChI is InChI=1S/C73H130N3O34P3/c1-47-65(87)68(90)59(41-77)106-71(47)100-32-20-17-26-53(80)23-11-5-8-14-29-62(84)74-38-56(83)35-50(74)44-104-112(95,96)109-58-37-52(76(40-58)64(86)31-16-10-7-13-25-55(82)28-19-22-34-102-73-49(3)67(89)70(92)61(43-79)108-73)46-105-113(97,98)110-57-36-51(45-103-111(93,94)99-4)75(39-57)63(85)30-15-9-6-12-24-54(81)27-18-21-33-101-72-48(2)66(88)69(91)60(42-78)107-72/h47-52,56-61,65-73,77-79,83,87-92H,5-46H2,1-4H3,(H,93,94)(H,95,96)(H,97,98)/p-3/t47?,48?,49?,50-,51-,52-,56+,57+,58+,59?,60?,61?,65?,66?,67?,68?,69?,70?,71?,72?,73?/m0/s1.

What are the key properties of [(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate?

[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate has a molecular weight of 1683.73 g/mol, XLogP of 1.54, 56 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-[[(2S,4R)-1-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxododecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methoxy-oxidophosphoryl]oxypyrrolidin-2-yl]methyl methyl phosphate is sourced from PubChem (CID 147894592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).