[(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(1S,2E,3R,4R)-2-(2-amino-2-oxoethoxy)imino-3,4-dihydroxy-1-methoxypentyl]-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate

C60H88N2O27 — CID 25215793

About [(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(1S,2E,3R,4R)-2-(2-amino-2-oxoethoxy)imino-3,4-dihydroxy-1-methoxypentyl]-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate

[(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(1S,2E,3R,4R)-2-(2-amino-2-oxoethoxy)imino-3,4-dihydroxy-1-methoxypentyl]-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate (PubChem CID 25215793) has the molecular formula C60H88N2O27 and a molecular weight of 1269.35 g/mol. Its IUPAC name is [(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(1S,2E,3R,4R)-2-(2-amino-2-oxoethoxy)imino-3,4-dihydroxy-1-methoxypentyl]-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(1S,2E,3R,4R)-2-(2-amino-2-oxoethoxy)imino-3,4-dihydroxy-1-methoxypentyl]-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate
• PubChem CID: 25215793
• Molecular Formula: C60H88N2O27
• Molecular Weight: 1269.35 g/mol
• Exact Mass: 1268.56
• IUPAC Name: [(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(1S,2E,3R,4R)-2-(2-amino-2-oxoethoxy)imino-3,4-dihydroxy-1-methoxypentyl]-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate
• SMILES: CO[C@@H]1[C@H](O)C[C@@H](O[C@@H]2C[C@H](Oc3cc(O)c4c(O)c5c(cc4c3)C[C@@H]([C@H](OC)/C(=N/OCC(N)=O)[C@@H](O)[C@@H](C)O)[C@H](O[C@H]3C[C@@H](O[C@H]4C[C@@H](O[C@H]6C[C@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O6)[C@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)C5=O)O[C@H](C)[C@@H]2OC(C)=O)O[C@@H]1C
• InChI: InChI=1S/C60H88N2O27/c1-23(2)59(73)89-58-29(8)82-45(21-60(58,10)74)86-38-18-43(78-25(4)51(38)70)85-37-19-44(79-26(5)50(37)69)88-57-34(56(76-12)48(49(68)24(3)63)62-77-22-40(61)67)15-32-13-31-14-33(16-35(65)46(31)52(71)47(32)53(57)72)84-42-20-39(55(28(7)81-42)83-30(9)64)87-41-17-36(66)54(75-11)27(6)80-41/h13-14,16,23-29,34,36-39,41-45,49-51,54-58,63,65-66,68-71,74H,15,17-22H2,1-12H3,(H2,61,67)/b62-48+/t24-,25-,26-,27-,28-,29+,34+,36-,37-,38-,39-,41-,42+,43+,44+,45+,49+,50-,51-,54+,55+,56+,57+,58+,60+/m1/s1
• InChIKey: QWVBHPNBXVZRGA-NZXKGGKFSA-N
• XLogP: 1.16
• TPSA: 406.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.35
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(1S,2E,3R,4R)-2-(2-amino-2-oxoethoxy)imino-3,4-dihydroxy-1-methoxypentyl]-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate?

The IUPAC name of [(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(1S,2E,3R,4R)-2-(2-amino-2-oxoethoxy)imino-3,4-dihydroxy-1-methoxypentyl]-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate (CID 25215793) is [(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(1S,2E,3R,4R)-2-(2-amino-2-oxoethoxy)imino-3,4-dihydroxy-1-methoxypentyl]-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate.

What is the SMILES notation for [(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(1S,2E,3R,4R)-2-(2-amino-2-oxoethoxy)imino-3,4-dihydroxy-1-methoxypentyl]-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate?

The canonical SMILES for [(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(1S,2E,3R,4R)-2-(2-amino-2-oxoethoxy)imino-3,4-dihydroxy-1-methoxypentyl]-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate is CO[C@@H]1[C@H](O)C[C@@H](O[C@@H]2C[C@H](Oc3cc(O)c4c(O)c5c(cc4c3)C[C@@H]([C@H](OC)/C(=N/OCC(N)=O)[C@@H](O)[C@@H](C)O)[C@H](O[C@H]3C[C@@H](O[C@H]4C[C@@H](O[C@H]6C[C@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O6)[C@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)C5=O)O[C@H](C)[C@@H]2OC(C)=O)O[C@@H]1C.

What is the InChIKey of [(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(1S,2E,3R,4R)-2-(2-amino-2-oxoethoxy)imino-3,4-dihydroxy-1-methoxypentyl]-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate?

The InChIKey is QWVBHPNBXVZRGA-NZXKGGKFSA-N. The full InChI is InChI=1S/C60H88N2O27/c1-23(2)59(73)89-58-29(8)82-45(21-60(58,10)74)86-38-18-43(78-25(4)51(38)70)85-37-19-44(79-26(5)50(37)69)88-57-34(56(76-12)48(49(68)24(3)63)62-77-22-40(61)67)15-32-13-31-14-33(16-35(65)46(31)52(71)47(32)53(57)72)84-42-20-39(55(28(7)81-42)83-30(9)64)87-41-17-36(66)54(75-11)27(6)80-41/h13-14,16,23-29,34,36-39,41-45,49-51,54-58,63,65-66,68-71,74H,15,17-22H2,1-12H3,(H2,61,67)/b62-48+/t24-,25-,26-,27-,28-,29+,34+,36-,37-,38-,39-,41-,42+,43+,44+,45+,49+,50-,51-,54+,55+,56+,57+,58+,60+/m1/s1.

What are the key properties of [(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(1S,2E,3R,4R)-2-(2-amino-2-oxoethoxy)imino-3,4-dihydroxy-1-methoxypentyl]-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate?

[(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(1S,2E,3R,4R)-2-(2-amino-2-oxoethoxy)imino-3,4-dihydroxy-1-methoxypentyl]-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate has a molecular weight of 1269.35 g/mol, XLogP of 1.16, 22 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(1S,2E,3R,4R)-2-(2-amino-2-oxoethoxy)imino-3,4-dihydroxy-1-methoxypentyl]-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 25215793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).