[(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-[(1,3-dihydroxy-2-methylpropan-2-yl)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

C64H96N2O29 — CID 25216305

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-[(1,3-dihydroxy-2-methylpropan-2-yl)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-[(1,3-dihydroxy-2-methylpropan-2-yl)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 25216305) has the molecular formula C64H96N2O29 and a molecular weight of 1357.46 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-[(1,3-dihydroxy-2-methylpropan-2-yl)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-[(1,3-dihydroxy-2-methylpropan-2-yl)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: 25216305
• Molecular Formula: C64H96N2O29
• Molecular Weight: 1357.46 g/mol
• Exact Mass: 1356.61
• 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-[(1,3-dihydroxy-2-methylpropan-2-yl)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(=O)NC(C)(CO)CO)[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/C64H96N2O29/c1-26(2)62(79)95-61-32(8)88-48(22-64(61,11)80)92-41-19-46(84-28(4)54(41)76)91-40-20-47(85-29(5)53(40)75)94-60-37(59(82-13)51(52(74)27(3)69)66-83-23-43(73)65-63(10,24-67)25-68)16-35-14-34-15-36(17-38(71)49(34)55(77)50(35)56(60)78)90-45-21-42(58(31(7)87-45)89-33(9)70)93-44-18-39(72)57(81-12)30(6)86-44/h14-15,17,26-32,37,39-42,44-48,52-54,57-61,67-69,71-72,74-77,80H,16,18-25H2,1-13H3,(H,65,73)/b66-51+/t27-,28-,29-,30-,31-,32+,37+,39-,40-,41-,42-,44-,45+,46+,47+,48+,52+,53-,54-,57+,58+,59+,60+,61+,64+/m1/s1
• InChIKey: OLVANTHMLNZHBW-DWRPCAGWSA-N
• XLogP: 0.54
• TPSA: 433.42 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.46
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

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-[(1,3-dihydroxy-2-methylpropan-2-yl)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-[(1,3-dihydroxy-2-methylpropan-2-yl)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 25216305) 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-[(1,3-dihydroxy-2-methylpropan-2-yl)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-[(1,3-dihydroxy-2-methylpropan-2-yl)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-[(1,3-dihydroxy-2-methylpropan-2-yl)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(=O)NC(C)(CO)CO)[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-[(1,3-dihydroxy-2-methylpropan-2-yl)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 OLVANTHMLNZHBW-DWRPCAGWSA-N. The full InChI is InChI=1S/C64H96N2O29/c1-26(2)62(79)95-61-32(8)88-48(22-64(61,11)80)92-41-19-46(84-28(4)54(41)76)91-40-20-47(85-29(5)53(40)75)94-60-37(59(82-13)51(52(74)27(3)69)66-83-23-43(73)65-63(10,24-67)25-68)16-35-14-34-15-36(17-38(71)49(34)55(77)50(35)56(60)78)90-45-21-42(58(31(7)87-45)89-33(9)70)93-44-18-39(72)57(81-12)30(6)86-44/h14-15,17,26-32,37,39-42,44-48,52-54,57-61,67-69,71-72,74-77,80H,16,18-25H2,1-13H3,(H,65,73)/b66-51+/t27-,28-,29-,30-,31-,32+,37+,39-,40-,41-,42-,44-,45+,46+,47+,48+,52+,53-,54-,57+,58+,59+,60+,61+,64+/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-[(1,3-dihydroxy-2-methylpropan-2-yl)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-[(1,3-dihydroxy-2-methylpropan-2-yl)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 1357.46 g/mol, XLogP of 0.54, 25 rotatable bonds, 11 hydrogen bond donors, and 30 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-[(1,3-dihydroxy-2-methylpropan-2-yl)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 25216305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).