[(3R,4S,6S)-5-acetyloxy-6-[(1S,4S,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate

C56H97N7O22 — CID 90691476

About [(3R,4S,6S)-5-acetyloxy-6-[(1S,4S,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate

[(3R,4S,6S)-5-acetyloxy-6-[(1S,4S,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate (PubChem CID 90691476) has the molecular formula C56H97N7O22 and a molecular weight of 1220.42 g/mol. Its IUPAC name is [(3R,4S,6S)-5-acetyloxy-6-[(1S,4S,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,6S)-5-acetyloxy-6-[(1S,4S,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate
• PubChem CID: 90691476
• Molecular Formula: C56H97N7O22
• Molecular Weight: 1220.42 g/mol
• Exact Mass: 1219.67
• IUPAC Name: [(3R,4S,6S)-5-acetyloxy-6-[(1S,4S,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate
• SMILES: CCC1O[C@H](O[C@@H]2C(NCCO)C(O[C@H]3OC(CNC(=O)OC(C)(C)C)CCC3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)[C@H](CCNC(=O)OC(C)(C)C)OC(C)=O)C(OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1OC(C)=O
• InChI: InChI=1S/C56H97N7O22/c1-20-36-42(75-30(3)66)39(63-51(73)85-56(17,18)19)43(76-31(4)67)46(78-36)80-40-34(60-44(68)37(74-29(2)65)23-24-58-47(69)81-52(5,6)7)27-35(62-50(72)84-55(14,15)16)41(38(40)57-25-26-64)79-45-33(61-49(71)83-54(11,12)13)22-21-32(77-45)28-59-48(70)82-53(8,9)10/h32-43,45-46,57,64H,20-28H2,1-19H3,(H,58,69)(H,59,70)(H,60,68)(H,61,71)(H,62,72)(H,63,73)/t32?,33?,34-,35+,36?,37+,38?,39+,40+,41?,42+,43?,45-,46-/m1/s1
• InChIKey: VGSHGMLBWXGYTP-QYHJVBTNSA-N
• XLogP: 4.15
• TPSA: 368.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.42
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-5-acetyloxy-6-[(1S,4S,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate?

The IUPAC name of [(3R,4S,6S)-5-acetyloxy-6-[(1S,4S,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate (CID 90691476) is [(3R,4S,6S)-5-acetyloxy-6-[(1S,4S,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate.

What is the SMILES notation for [(3R,4S,6S)-5-acetyloxy-6-[(1S,4S,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate?

The canonical SMILES for [(3R,4S,6S)-5-acetyloxy-6-[(1S,4S,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate is CCC1O[C@H](O[C@@H]2C(NCCO)C(O[C@H]3OC(CNC(=O)OC(C)(C)C)CCC3NC(=O)OC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)[C@H](CCNC(=O)OC(C)(C)C)OC(C)=O)C(OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1OC(C)=O.

What is the InChIKey of [(3R,4S,6S)-5-acetyloxy-6-[(1S,4S,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate?

The InChIKey is VGSHGMLBWXGYTP-QYHJVBTNSA-N. The full InChI is InChI=1S/C56H97N7O22/c1-20-36-42(75-30(3)66)39(63-51(73)85-56(17,18)19)43(76-31(4)67)46(78-36)80-40-34(60-44(68)37(74-29(2)65)23-24-58-47(69)81-52(5,6)7)27-35(62-50(72)84-55(14,15)16)41(38(40)57-25-26-64)79-45-33(61-49(71)83-54(11,12)13)22-21-32(77-45)28-59-48(70)82-53(8,9)10/h32-43,45-46,57,64H,20-28H2,1-19H3,(H,58,69)(H,59,70)(H,60,68)(H,61,71)(H,62,72)(H,63,73)/t32?,33?,34-,35+,36?,37+,38?,39+,40+,41?,42+,43?,45-,46-/m1/s1.

What are the key properties of [(3R,4S,6S)-5-acetyloxy-6-[(1S,4S,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate?

[(3R,4S,6S)-5-acetyloxy-6-[(1S,4S,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate has a molecular weight of 1220.42 g/mol, XLogP of 4.15, 21 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6S)-5-acetyloxy-6-[(1S,4S,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-hydroxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate is sourced from PubChem (CID 90691476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).