[5-[(1S,2S,6R,9R,10S,13S,14S)-6-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2-hydroxy-5,5,10,14-tetramethyl-16-oxo-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-3-en-14-yl]-2-methylpentan-2-yl] acetate

C64H104O34 — CID 171345523

About [5-[(1S,2S,6R,9R,10S,13S,14S)-6-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2-hydroxy-5,5,10,14-tetramethyl-16-oxo-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-3-en-14-yl]-2-methylpentan-2-yl] acetate

[5-[(1S,2S,6R,9R,10S,13S,14S)-6-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2-hydroxy-5,5,10,14-tetramethyl-16-oxo-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-3-en-14-yl]-2-methylpentan-2-yl] acetate (PubChem CID 171345523) has the molecular formula C64H104O34 and a molecular weight of 1417.50 g/mol. Its IUPAC name is [5-[(1S,2S,6R,9R,10S,13S,14S)-6-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2-hydroxy-5,5,10,14-tetramethyl-16-oxo-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-3-en-14-yl]-2-methylpentan-2-yl] acetate.

Molecular Properties

• Compound Name: [5-[(1S,2S,6R,9R,10S,13S,14S)-6-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2-hydroxy-5,5,10,14-tetramethyl-16-oxo-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-3-en-14-yl]-2-methylpentan-2-yl] acetate
• PubChem CID: 171345523
• Molecular Formula: C64H104O34
• Molecular Weight: 1417.50 g/mol
• Exact Mass: 1416.64
• IUPAC Name: [5-[(1S,2S,6R,9R,10S,13S,14S)-6-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2-hydroxy-5,5,10,14-tetramethyl-16-oxo-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-3-en-14-yl]-2-methylpentan-2-yl] acetate
• SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@H](O[C@@H]5CC[C@H]6C(=C[C@H](O)[C@]78C(=O)O[C@@](C)(CCCC(C)(C)OC(C)=O)[C@H]7CC[C@@]68C)C5(C)C)OC[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]6O)[C@H]5O)[C@@H]4O)O[C@H]3C)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C64H104O34/c1-24-47(93-57-46(81)51(39(74)31(22-68)90-57)95-56-44(79)49(84-10)37(72)29(20-66)89-56)41(76)42(77)53(86-24)96-52-40(75)32(91-54-45(80)50(38(73)30(21-67)87-54)94-55-43(78)48(83-9)36(71)28(19-65)88-55)23-85-58(52)92-35-13-12-26-27(61(35,5)6)18-34(70)64-33(14-17-62(26,64)7)63(8,98-59(64)82)16-11-15-60(3,4)97-25(2)69/h18,24,26,28-58,65-68,70-81H,11-17,19-23H2,1-10H3/t24-,26-,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-,51-,52+,53+,54-,55-,56-,57-,58-,62-,63-,64-/m0/s1
• InChIKey: QCLFRZBEJJRQLT-NMLFFTEESA-N
• XLogP: -5.77
• TPSA: 505.50 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 34
• Rotatable Bonds: 23
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1417.50
LogP ≤ 5	-5.77
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[(1S,2S,6R,9R,10S,13S,14S)-6-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2-hydroxy-5,5,10,14-tetramethyl-16-oxo-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-3-en-14-yl]-2-methylpentan-2-yl] acetate?

The IUPAC name of [5-[(1S,2S,6R,9R,10S,13S,14S)-6-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2-hydroxy-5,5,10,14-tetramethyl-16-oxo-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-3-en-14-yl]-2-methylpentan-2-yl] acetate (CID 171345523) is [5-[(1S,2S,6R,9R,10S,13S,14S)-6-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2-hydroxy-5,5,10,14-tetramethyl-16-oxo-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-3-en-14-yl]-2-methylpentan-2-yl] acetate.

What is the SMILES notation for [5-[(1S,2S,6R,9R,10S,13S,14S)-6-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2-hydroxy-5,5,10,14-tetramethyl-16-oxo-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-3-en-14-yl]-2-methylpentan-2-yl] acetate?

The canonical SMILES for [5-[(1S,2S,6R,9R,10S,13S,14S)-6-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2-hydroxy-5,5,10,14-tetramethyl-16-oxo-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-3-en-14-yl]-2-methylpentan-2-yl] acetate is CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@H](O[C@@H]5CC[C@H]6C(=C[C@H](O)[C@]78C(=O)O[C@@](C)(CCCC(C)(C)OC(C)=O)[C@H]7CC[C@@]68C)C5(C)C)OC[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]6O)[C@H]5O)[C@@H]4O)O[C@H]3C)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O.

What is the InChIKey of [5-[(1S,2S,6R,9R,10S,13S,14S)-6-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2-hydroxy-5,5,10,14-tetramethyl-16-oxo-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-3-en-14-yl]-2-methylpentan-2-yl] acetate?

The InChIKey is QCLFRZBEJJRQLT-NMLFFTEESA-N. The full InChI is InChI=1S/C64H104O34/c1-24-47(93-57-46(81)51(39(74)31(22-68)90-57)95-56-44(79)49(84-10)37(72)29(20-66)89-56)41(76)42(77)53(86-24)96-52-40(75)32(91-54-45(80)50(38(73)30(21-67)87-54)94-55-43(78)48(83-9)36(71)28(19-65)88-55)23-85-58(52)92-35-13-12-26-27(61(35,5)6)18-34(70)64-33(14-17-62(26,64)7)63(8,98-59(64)82)16-11-15-60(3,4)97-25(2)69/h18,24,26,28-58,65-68,70-81H,11-17,19-23H2,1-10H3/t24-,26-,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-,51-,52+,53+,54-,55-,56-,57-,58-,62-,63-,64-/m0/s1.

What are the key properties of [5-[(1S,2S,6R,9R,10S,13S,14S)-6-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2-hydroxy-5,5,10,14-tetramethyl-16-oxo-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-3-en-14-yl]-2-methylpentan-2-yl] acetate?

[5-[(1S,2S,6R,9R,10S,13S,14S)-6-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2-hydroxy-5,5,10,14-tetramethyl-16-oxo-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-3-en-14-yl]-2-methylpentan-2-yl] acetate has a molecular weight of 1417.50 g/mol, XLogP of -5.77, 23 rotatable bonds, 16 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(1S,2S,6R,9R,10S,13S,14S)-6-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2-hydroxy-5,5,10,14-tetramethyl-16-oxo-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-3-en-14-yl]-2-methylpentan-2-yl] acetate is sourced from PubChem (CID 171345523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).