N-[6-[[6-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[2-[3-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-8-methyl-5-oxononyl]-6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanamide

C61H110N6O22 — CID 161432429

About N-[6-[[6-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[2-[3-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-8-methyl-5-oxononyl]-6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanamide

N-[6-[[6-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[2-[3-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-8-methyl-5-oxononyl]-6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanamide (PubChem CID 161432429) has the molecular formula C61H110N6O22 and a molecular weight of 1279.57 g/mol. Its IUPAC name is N-[6-[[6-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[2-[3-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-8-methyl-5-oxononyl]-6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanamide.

Molecular Properties

• Compound Name: N-[6-[[6-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[2-[3-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-8-methyl-5-oxononyl]-6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanamide
• PubChem CID: 161432429
• Molecular Formula: C61H110N6O22
• Molecular Weight: 1279.57 g/mol
• Exact Mass: 1278.77
• IUPAC Name: N-[6-[[6-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[2-[3-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-8-methyl-5-oxononyl]-6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanamide
• SMILES: CC(=O)N[C@H]1C(O)[C@@H](O)C(CO)O[C@H]1OCCCCCC(=O)NCCCCC(=O)CN(CC(=O)NCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C)C(CC(C)C)C(=O)CCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C
• InChI: InChI=1S/C61H110N6O22/c1-38(2)32-43(44(73)21-13-15-26-63-49(75)22-9-6-16-29-84-59-39(3)53(78)55(80)45(35-68)87-59)67(34-51(77)65-28-19-27-64-50(76)24-10-7-17-30-85-60-40(4)54(79)56(81)46(36-69)88-60)33-42(72)20-12-14-25-62-48(74)23-11-8-18-31-86-61-52(66-41(5)71)58(83)57(82)47(37-70)89-61/h38-40,43,45-47,52-61,68-70,78-83H,6-37H2,1-5H3,(H,62,74)(H,63,75)(H,64,76)(H,65,77)(H,66,71)/t39-,40-,43?,45?,46?,47?,52-,53?,54?,55-,56-,57-,58?,59+,60+,61+/m0/s1
• InChIKey: VYEVQNDWMIUDKH-VRRIPGPLSA-N
• XLogP: -1.14
• TPSA: 420.33 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 47
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.57
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[2-[3-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-8-methyl-5-oxononyl]-6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanamide?

The IUPAC name of N-[6-[[6-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[2-[3-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-8-methyl-5-oxononyl]-6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanamide (CID 161432429) is N-[6-[[6-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[2-[3-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-8-methyl-5-oxononyl]-6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanamide.

What is the SMILES notation for N-[6-[[6-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[2-[3-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-8-methyl-5-oxononyl]-6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanamide?

The canonical SMILES for N-[6-[[6-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[2-[3-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-8-methyl-5-oxononyl]-6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanamide is CC(=O)N[C@H]1C(O)[C@@H](O)C(CO)O[C@H]1OCCCCCC(=O)NCCCCC(=O)CN(CC(=O)NCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C)C(CC(C)C)C(=O)CCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C.

What is the InChIKey of N-[6-[[6-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[2-[3-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-8-methyl-5-oxononyl]-6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanamide?

The InChIKey is VYEVQNDWMIUDKH-VRRIPGPLSA-N. The full InChI is InChI=1S/C61H110N6O22/c1-38(2)32-43(44(73)21-13-15-26-63-49(75)22-9-6-16-29-84-59-39(3)53(78)55(80)45(35-68)87-59)67(34-51(77)65-28-19-27-64-50(76)24-10-7-17-30-85-60-40(4)54(79)56(81)46(36-69)88-60)33-42(72)20-12-14-25-62-48(74)23-11-8-18-31-86-61-52(66-41(5)71)58(83)57(82)47(37-70)89-61/h38-40,43,45-47,52-61,68-70,78-83H,6-37H2,1-5H3,(H,62,74)(H,63,75)(H,64,76)(H,65,77)(H,66,71)/t39-,40-,43?,45?,46?,47?,52-,53?,54?,55-,56-,57-,58?,59+,60+,61+/m0/s1.

What are the key properties of N-[6-[[6-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[2-[3-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-8-methyl-5-oxononyl]-6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanamide?

N-[6-[[6-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[2-[3-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-8-methyl-5-oxononyl]-6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanamide has a molecular weight of 1279.57 g/mol, XLogP of -1.14, 47 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[6-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxohexyl]-[2-[3-[6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-8-methyl-5-oxononyl]-6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanamide is sourced from PubChem (CID 161432429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).