(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,6R,7R,8R,9S,12S,13S,14R,16R,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C57H94O27 — CID 158082605

About (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,6R,7R,8R,9S,12S,13S,14R,16R,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,6R,7R,8R,9S,12S,13S,14R,16R,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 158082605) has the molecular formula C57H94O27 and a molecular weight of 1211.35 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,6R,7R,8R,9S,12S,13S,14R,16R,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,6R,7R,8R,9S,12S,13S,14R,16R,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 158082605
• Molecular Formula: C57H94O27
• Molecular Weight: 1211.35 g/mol
• Exact Mass: 1210.60
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,6R,7R,8R,9S,12S,13S,14R,16R,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C=C(CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@H]6O[C@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@H]6O)C[C@@H](O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C57H94O27/c1-20(19-74-50-44(69)40(65)37(62)31(17-58)79-50)10-13-57(73)21(2)34-30(84-57)16-29-27-9-8-25-14-26(78-51-47(72)43(68)48(24(5)77-51)82-53-46(71)41(66)38(63)32(18-59)80-53)15-33(56(25,7)28(27)11-12-55(29,34)6)81-54-49(42(67)36(61)23(4)76-54)83-52-45(70)39(64)35(60)22(3)75-52/h21-54,58-73H,1,8-19H2,2-7H3/t21-,22-,23-,24-,25-,26-,27-,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-/m1/s1
• InChIKey: FNDDEEUISKKDMU-VWCOCSMFSA-N
• XLogP: -4.16
• TPSA: 425.21 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.35
LogP ≤ 5	-4.16
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,6R,7R,8R,9S,12S,13S,14R,16R,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,6R,7R,8R,9S,12S,13S,14R,16R,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 158082605) is (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,6R,7R,8R,9S,12S,13S,14R,16R,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,6R,7R,8R,9S,12S,13S,14R,16R,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,6R,7R,8R,9S,12S,13S,14R,16R,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C=C(CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@H]6O[C@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@H]6O)C[C@@H](O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,6R,7R,8R,9S,12S,13S,14R,16R,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is FNDDEEUISKKDMU-VWCOCSMFSA-N. The full InChI is InChI=1S/C57H94O27/c1-20(19-74-50-44(69)40(65)37(62)31(17-58)79-50)10-13-57(73)21(2)34-30(84-57)16-29-27-9-8-25-14-26(78-51-47(72)43(68)48(24(5)77-51)82-53-46(71)41(66)38(63)32(18-59)80-53)15-33(56(25,7)28(27)11-12-55(29,34)6)81-54-49(42(67)36(61)23(4)76-54)83-52-45(70)39(64)35(60)22(3)75-52/h21-54,58-73H,1,8-19H2,2-7H3/t21-,22-,23-,24-,25-,26-,27-,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-/m1/s1.

What are the key properties of (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,6R,7R,8R,9S,12S,13S,14R,16R,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,6R,7R,8R,9S,12S,13S,14R,16R,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 1211.35 g/mol, XLogP of -4.16, 16 rotatable bonds, 16 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,6R,7R,8R,9S,12S,13S,14R,16R,18R)-16-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 158082605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).