2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide

C81H144N6O29 — CID 149172133

About 2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide

2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide (PubChem CID 149172133) has the molecular formula C81H144N6O29 and a molecular weight of 1666.06 g/mol. Its IUPAC name is 2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide.

Molecular Properties

• Compound Name: 2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide
• PubChem CID: 149172133
• Molecular Formula: C81H144N6O29
• Molecular Weight: 1666.06 g/mol
• Exact Mass: 1665.00
• IUPAC Name: 2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide
• SMILES: CC(C)OC[C@@H]1C[C@@H](C)CN1C(=O)CCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
• InChI: InChI=1S/C81H144N6O29/c1-48(2)112-47-56-39-49(3)42-87(56)67(97)30-22-34-85-77(107)55(41-59(93)58(86-66(96)29-14-21-38-111-81-53(7)71(101)75(105)63(46-91)116-81)26-10-17-32-83-65(95)28-13-20-37-110-80-52(6)70(100)74(104)62(45-90)115-80)24-9-16-33-84-76(106)54(40-57(92)25-11-18-35-108-78-50(4)68(98)72(102)60(43-88)113-78)23-8-15-31-82-64(94)27-12-19-36-109-79-51(5)69(99)73(103)61(44-89)114-79/h48-56,58,60-63,68-75,78-81,88-91,98-105H,8-47H2,1-7H3,(H,82,94)(H,83,95)(H,84,106)(H,85,107)(H,86,96)/t49-,50?,51?,52?,53?,54?,55?,56+,58?,60?,61?,62?,63?,68-,69-,70-,71-,72+,73+,74+,75+,78-,79-,80-,81-/m1/s1
• InChIKey: WZGNXDMUIYVGFV-RUWCPXGISA-N
• XLogP: 0.09
• TPSA: 525.78 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 29
• Rotatable Bonds: 58
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1666.06
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide?

The IUPAC name of 2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide (CID 149172133) is 2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide.

What is the SMILES notation for 2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide?

The canonical SMILES for 2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide is CC(C)OC[C@@H]1C[C@@H](C)CN1C(=O)CCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.

What is the InChIKey of 2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide?

The InChIKey is WZGNXDMUIYVGFV-RUWCPXGISA-N. The full InChI is InChI=1S/C81H144N6O29/c1-48(2)112-47-56-39-49(3)42-87(56)67(97)30-22-34-85-77(107)55(41-59(93)58(86-66(96)29-14-21-38-111-81-53(7)71(101)75(105)63(46-91)116-81)26-10-17-32-83-65(95)28-13-20-37-110-80-52(6)70(100)74(104)62(45-90)115-80)24-9-16-33-84-76(106)54(40-57(92)25-11-18-35-108-78-50(4)68(98)72(102)60(43-88)113-78)23-8-15-31-82-64(94)27-12-19-36-109-79-51(5)69(99)73(103)61(44-89)114-79/h48-56,58,60-63,68-75,78-81,88-91,98-105H,8-47H2,1-7H3,(H,82,94)(H,83,95)(H,84,106)(H,85,107)(H,86,96)/t49-,50?,51?,52?,53?,54?,55?,56+,58?,60?,61?,62?,63?,68-,69-,70-,71-,72+,73+,74+,75+,78-,79-,80-,81-/m1/s1.

What are the key properties of 2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide?

2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide has a molecular weight of 1666.06 g/mol, XLogP of 0.09, 58 rotatable bonds, 17 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide is sourced from PubChem (CID 149172133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).