1-O-[[(2R,3S,4S,5R,6S)-6-[(1S,2S,3R,4S,6R)-4-amino-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl] 10-O-ethenyl decanedioate

C49H85N5O22 — CID 102332876

About 1-O-[[(2R,3S,4S,5R,6S)-6-[(1S,2S,3R,4S,6R)-4-amino-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl] 10-O-ethenyl decanedioate

1-O-[[(2R,3S,4S,5R,6S)-6-[(1S,2S,3R,4S,6R)-4-amino-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl] 10-O-ethenyl decanedioate (PubChem CID 102332876) has the molecular formula C49H85N5O22 and a molecular weight of 1096.23 g/mol. Its IUPAC name is 1-O-[[(2R,3S,4S,5R,6S)-6-[(1S,2S,3R,4S,6R)-4-amino-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl] 10-O-ethenyl decanedioate.

Molecular Properties

• Compound Name: 1-O-[[(2R,3S,4S,5R,6S)-6-[(1S,2S,3R,4S,6R)-4-amino-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl] 10-O-ethenyl decanedioate
• PubChem CID: 102332876
• Molecular Formula: C49H85N5O22
• Molecular Weight: 1096.23 g/mol
• Exact Mass: 1095.57
• IUPAC Name: 1-O-[[(2R,3S,4S,5R,6S)-6-[(1S,2S,3R,4S,6R)-4-amino-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl] 10-O-ethenyl decanedioate
• SMILES: C=COC(=O)CCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O
• InChI: InChI=1S/C49H85N5O22/c1-11-68-30(56)18-16-14-12-13-15-17-19-31(57)69-24-29-33(58)32(54-46(67)76-49(8,9)10)35(60)42(71-29)73-40-26(53-41(64)27(55)20-21-51-44(65)74-47(2,3)4)22-25(50)39(38(40)63)72-43-37(62)36(61)34(59)28(70-43)23-52-45(66)75-48(5,6)7/h11,25-29,32-40,42-43,55,58-63H,1,12-24,50H2,2-10H3,(H,51,65)(H,52,66)(H,53,64)(H,54,67)/t25-,26+,27-,28+,29+,32-,33+,34+,35+,36-,37+,38-,39+,40-,42+,43+/m0/s1
• InChIKey: WFUJVFFFIGKHPL-IOHQNPPCSA-N
• XLogP: -0.37
• TPSA: 401.24 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.23
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[[(2R,3S,4S,5R,6S)-6-[(1S,2S,3R,4S,6R)-4-amino-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl] 10-O-ethenyl decanedioate?

The IUPAC name of 1-O-[[(2R,3S,4S,5R,6S)-6-[(1S,2S,3R,4S,6R)-4-amino-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl] 10-O-ethenyl decanedioate (CID 102332876) is 1-O-[[(2R,3S,4S,5R,6S)-6-[(1S,2S,3R,4S,6R)-4-amino-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl] 10-O-ethenyl decanedioate.

What is the SMILES notation for 1-O-[[(2R,3S,4S,5R,6S)-6-[(1S,2S,3R,4S,6R)-4-amino-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl] 10-O-ethenyl decanedioate?

The canonical SMILES for 1-O-[[(2R,3S,4S,5R,6S)-6-[(1S,2S,3R,4S,6R)-4-amino-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl] 10-O-ethenyl decanedioate is C=COC(=O)CCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O.

What is the InChIKey of 1-O-[[(2R,3S,4S,5R,6S)-6-[(1S,2S,3R,4S,6R)-4-amino-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl] 10-O-ethenyl decanedioate?

The InChIKey is WFUJVFFFIGKHPL-IOHQNPPCSA-N. The full InChI is InChI=1S/C49H85N5O22/c1-11-68-30(56)18-16-14-12-13-15-17-19-31(57)69-24-29-33(58)32(54-46(67)76-49(8,9)10)35(60)42(71-29)73-40-26(53-41(64)27(55)20-21-51-44(65)74-47(2,3)4)22-25(50)39(38(40)63)72-43-37(62)36(61)34(59)28(70-43)23-52-45(66)75-48(5,6)7/h11,25-29,32-40,42-43,55,58-63H,1,12-24,50H2,2-10H3,(H,51,65)(H,52,66)(H,53,64)(H,54,67)/t25-,26+,27-,28+,29+,32-,33+,34+,35+,36-,37+,38-,39+,40-,42+,43+/m0/s1.

What are the key properties of 1-O-[[(2R,3S,4S,5R,6S)-6-[(1S,2S,3R,4S,6R)-4-amino-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl] 10-O-ethenyl decanedioate?

1-O-[[(2R,3S,4S,5R,6S)-6-[(1S,2S,3R,4S,6R)-4-amino-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl] 10-O-ethenyl decanedioate has a molecular weight of 1096.23 g/mol, XLogP of -0.37, 24 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[(2R,3S,4S,5R,6S)-6-[(1S,2S,3R,4S,6R)-4-amino-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl] 10-O-ethenyl decanedioate is sourced from PubChem (CID 102332876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).