(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(1S,2R,7S,10R,11S,14R,15R,16S,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C54H86O21 — CID 11506287

About (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(1S,2R,7S,10R,11S,14R,15R,16S,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(1S,2R,7S,10R,11S,14R,15R,16S,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11506287) has the molecular formula C54H86O21 and a molecular weight of 1071.26 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(1S,2R,7S,10R,11S,14R,15R,16S,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(1S,2R,7S,10R,11S,14R,15R,16S,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 11506287
• Molecular Formula: C54H86O21
• Molecular Weight: 1071.26 g/mol
• Exact Mass: 1070.57
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(1S,2R,7S,10R,11S,14R,15R,16S,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]5[C@H]6CO[C@@]5(C)O[C@@]43O6)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@H]2C[C@@H](O)[C@H](O[C@H]3C[C@@H](OC)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
• InChI: InChI=1S/C54H86O21/c1-24-45(70-40-21-35(62-10)48(27(4)67-40)73-50-44(59)43(58)42(57)36(22-55)69-50)32(56)18-38(64-24)71-46-26(3)66-41(20-34(46)61-9)72-47-25(2)65-39(19-33(47)60-8)68-29-13-15-51(5)28(17-29)11-12-31-30(51)14-16-52(6)49-37-23-63-53(49,7)75-54(31,52)74-37/h11,24-27,29-50,55-59H,12-23H2,1-10H3/t24-,25-,26-,27-,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+/m1/s1
• InChIKey: JIDYURUWGPRRGE-NZQYVOERSA-N
• XLogP: 2.70
• TPSA: 248.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.26
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(1S,2R,7S,10R,11S,14R,15R,16S,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(1S,2R,7S,10R,11S,14R,15R,16S,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11506287) is (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(1S,2R,7S,10R,11S,14R,15R,16S,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(1S,2R,7S,10R,11S,14R,15R,16S,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(1S,2R,7S,10R,11S,14R,15R,16S,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]5[C@H]6CO[C@@]5(C)O[C@@]43O6)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@H]2C[C@@H](O)[C@H](O[C@H]3C[C@@H](OC)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(1S,2R,7S,10R,11S,14R,15R,16S,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is JIDYURUWGPRRGE-NZQYVOERSA-N. The full InChI is InChI=1S/C54H86O21/c1-24-45(70-40-21-35(62-10)48(27(4)67-40)73-50-44(59)43(58)42(57)36(22-55)69-50)32(56)18-38(64-24)71-46-26(3)66-41(20-34(46)61-9)72-47-25(2)65-39(19-33(47)60-8)68-29-13-15-51(5)28(17-29)11-12-31-30(51)14-16-52(6)49-37-23-63-53(49,7)75-54(31,52)74-37/h11,24-27,29-50,55-59H,12-23H2,1-10H3/t24-,25-,26-,27-,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+/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(1S,2R,7S,10R,11S,14R,15R,16S,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(1S,2R,7S,10R,11S,14R,15R,16S,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1071.26 g/mol, XLogP of 2.70, 14 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(1S,2R,7S,10R,11S,14R,15R,16S,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11506287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).