(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,9S,12R,13R,16R)-8-hydroxy-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-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C51H82O21 — CID 162999754

About (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,9S,12R,13R,16R)-8-hydroxy-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-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,9S,12R,13R,16R)-8-hydroxy-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-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 162999754) has the molecular formula C51H82O21 and a molecular weight of 1031.20 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,9S,12R,13R,16R)-8-hydroxy-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-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,9S,12R,13R,16R)-8-hydroxy-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-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 162999754
• Molecular Formula: C51H82O21
• Molecular Weight: 1031.20 g/mol
• Exact Mass: 1030.53
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,9S,12R,13R,16R)-8-hydroxy-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-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-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](CO)[C@@H](O[C@@H]7O[C@H](C)[C@@H](O[C@H]8O[C@H](C)[C@@H](O)[C@H](O)[C@H]8O)C(O)[C@H]7O)[C@@H](O)[C@@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C
• InChI: InChI=1S/C51H82O21/c1-20-10-15-50(63-19-20)24(5)51(62)31(72-50)17-29-27-9-8-25-16-26(11-13-48(25,6)28(27)12-14-49(29,51)7)67-47-43(71-45-38(59)35(56)33(54)22(3)65-45)40(61)42(30(18-52)68-47)70-46-39(60)36(57)41(23(4)66-46)69-44-37(58)34(55)32(53)21(2)64-44/h8,20-24,26-47,52-62H,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: FBFJAXUYHGSVFN-LBSVUDCWSA-N
• XLogP: -0.79
• TPSA: 314.83 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.20
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	11
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 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,9S,12R,13R,16R)-8-hydroxy-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-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,9S,12R,13R,16R)-8-hydroxy-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-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 162999754) is (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,9S,12R,13R,16R)-8-hydroxy-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-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,9S,12R,13R,16R)-8-hydroxy-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-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,9S,12R,13R,16R)-8-hydroxy-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-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-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](CO)[C@@H](O[C@@H]7O[C@H](C)[C@@H](O[C@H]8O[C@H](C)[C@@H](O)[C@H](O)[C@H]8O)C(O)[C@H]7O)[C@@H](O)[C@@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,9S,12R,13R,16R)-8-hydroxy-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-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is FBFJAXUYHGSVFN-LBSVUDCWSA-N. The full InChI is InChI=1S/C51H82O21/c1-20-10-15-50(63-19-20)24(5)51(62)31(72-50)17-29-27-9-8-25-16-26(11-13-48(25,6)28(27)12-14-49(29,51)7)67-47-43(71-45-38(59)35(56)33(54)22(3)65-45)40(61)42(30(18-52)68-47)70-46-39(60)36(57)41(23(4)66-46)69-44-37(58)34(55)32(53)21(2)64-44/h8,20-24,26-47,52-62H,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 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,9S,12R,13R,16R)-8-hydroxy-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-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,9S,12R,13R,16R)-8-hydroxy-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-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 1031.20 g/mol, XLogP of -0.79, 9 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,9S,12R,13R,16R)-8-hydroxy-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-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162999754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).