(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[(2S,3S,4R,5R,6R)-4-hydroxy-2-methyl-6-[(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol

C51H82O20 — CID 162854415

About (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[(2S,3S,4R,5R,6R)-4-hydroxy-2-methyl-6-[(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[(2S,3S,4R,5R,6R)-4-hydroxy-2-methyl-6-[(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 162854415) has the molecular formula C51H82O20 and a molecular weight of 1015.20 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[(2S,3S,4R,5R,6R)-4-hydroxy-2-methyl-6-[(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[(2S,3S,4R,5R,6R)-4-hydroxy-2-methyl-6-[(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 162854415
• Molecular Formula: C51H82O20
• Molecular Weight: 1015.20 g/mol
• Exact Mass: 1014.54
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[(2S,3S,4R,5R,6R)-4-hydroxy-2-methyl-6-[(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H]7O)[C@@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-48-44(70-46-39(59)37(57)35(55)31(18-52)67-46)40(60)42(24(5)65-48)68-47-41(61)43(34(54)23(4)64-47)69-45-38(58)36(56)33(53)22(3)63-45/h8,20-24,26-48,52-61H,9-19H2,1-7H3/t20-,21+,22+,23+,24+,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-/m1/s1
• InChIKey: MVTXRBHSDGYXLA-BNUOLSCPSA-N
• XLogP: 0.09
• TPSA: 294.60 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.20
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[(2S,3S,4R,5R,6R)-4-hydroxy-2-methyl-6-[(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol (CID 162854415) is (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[(2S,3S,4R,5R,6R)-4-hydroxy-2-methyl-6-[(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[(2S,3S,4R,5R,6R)-4-hydroxy-2-methyl-6-[(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H]7O)[C@@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[(2S,3S,4R,5R,6R)-4-hydroxy-2-methyl-6-[(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is MVTXRBHSDGYXLA-BNUOLSCPSA-N. The full InChI is InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-48-44(70-46-39(59)37(57)35(55)31(18-52)67-46)40(60)42(24(5)65-48)68-47-41(61)43(34(54)23(4)64-47)69-45-38(58)36(56)33(53)22(3)63-45/h8,20-24,26-48,52-61H,9-19H2,1-7H3/t20-,21+,22+,23+,24+,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-/m1/s1.

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

(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[(2S,3S,4R,5R,6R)-4-hydroxy-2-methyl-6-[(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 1015.20 g/mol, XLogP of 0.09, 9 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[(2S,3S,4R,5R,6R)-4-hydroxy-2-methyl-6-[(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162854415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).