[(2S,4R)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-[[(2S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;2-methylpropane

C59H109N3O28P2 — CID 159217394

About [(2S,4R)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-[[(2S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;2-methylpropane

[(2S,4R)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-[[(2S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;2-methylpropane (PubChem CID 159217394) has the molecular formula C59H109N3O28P2 and a molecular weight of 1370.46 g/mol. Its IUPAC name is [(2S,4R)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-[[(2S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;2-methylpropane.

Molecular Properties

• Compound Name: [(2S,4R)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-[[(2S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;2-methylpropane
• PubChem CID: 159217394
• Molecular Formula: C59H109N3O28P2
• Molecular Weight: 1370.46 g/mol
• Exact Mass: 1369.67
• IUPAC Name: [(2S,4R)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-[[(2S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;2-methylpropane
• SMILES: CC(C)C.COC[C@@H]1C[C@@H](OP(=O)(O)OC[C@@H]2C[C@@H](OP(=O)(O)OC[C@@H]3CC(O)CN3C(=O)CCCCCO[C@@H]3OC(CO)[C@H](O)C(O)[C@@H]3C)CN2C(=O)CCCCCO[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2C)CN1C(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C
• InChI: InChI=1S/C55H99N3O28P2.C4H10/c1-32-47(66)50(69)41(26-59)82-53(32)77-17-11-5-8-14-44(63)56-23-38(62)20-35(56)30-80-87(72,73)86-40-22-37(58(25-40)46(65)16-10-7-13-19-79-55-34(3)49(68)52(71)43(28-61)84-55)31-81-88(74,75)85-39-21-36(29-76-4)57(24-39)45(64)15-9-6-12-18-78-54-33(2)48(67)51(70)42(27-60)83-54;1-4(2)3/h32-43,47-55,59-62,66-71H,5-31H2,1-4H3,(H,72,73)(H,74,75);4H,1-3H3/t32-,33-,34-,35-,36-,37-,38?,39+,40+,41?,42?,43?,47?,48?,49?,50-,51-,52-,53+,54+,55+;/m0./s1
• InChIKey: KRGAWZCRFDCBNV-WZFZKKOMSA-N
• XLogP: 0.42
• TPSA: 439.36 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 36
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1370.46
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

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-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-[[(2S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;2-methylpropane?

The IUPAC name of [(2S,4R)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-[[(2S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;2-methylpropane (CID 159217394) is [(2S,4R)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-[[(2S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;2-methylpropane.

What is the SMILES notation for [(2S,4R)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-[[(2S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;2-methylpropane?

The canonical SMILES for [(2S,4R)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-[[(2S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;2-methylpropane is CC(C)C.COC[C@@H]1C[C@@H](OP(=O)(O)OC[C@@H]2C[C@@H](OP(=O)(O)OC[C@@H]3CC(O)CN3C(=O)CCCCCO[C@@H]3OC(CO)[C@H](O)C(O)[C@@H]3C)CN2C(=O)CCCCCO[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2C)CN1C(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C.

What is the InChIKey of [(2S,4R)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-[[(2S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;2-methylpropane?

The InChIKey is KRGAWZCRFDCBNV-WZFZKKOMSA-N. The full InChI is InChI=1S/C55H99N3O28P2.C4H10/c1-32-47(66)50(69)41(26-59)82-53(32)77-17-11-5-8-14-44(63)56-23-38(62)20-35(56)30-80-87(72,73)86-40-22-37(58(25-40)46(65)16-10-7-13-19-79-55-34(3)49(68)52(71)43(28-61)84-55)31-81-88(74,75)85-39-21-36(29-76-4)57(24-39)45(64)15-9-6-12-18-78-54-33(2)48(67)51(70)42(27-60)83-54;1-4(2)3/h32-43,47-55,59-62,66-71H,5-31H2,1-4H3,(H,72,73)(H,74,75);4H,1-3H3/t32-,33-,34-,35-,36-,37-,38?,39+,40+,41?,42?,43?,47?,48?,49?,50-,51-,52-,53+,54+,55+;/m0./s1.

What are the key properties of [(2S,4R)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-[[(2S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;2-methylpropane?

[(2S,4R)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-[[(2S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;2-methylpropane has a molecular weight of 1370.46 g/mol, XLogP of 0.42, 36 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-[[(2S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;2-methylpropane is sourced from PubChem (CID 159217394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).