(3R,5S,6R)-6-[(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol

C43H68O18 — CID 118018210

About (3R,5S,6R)-6-[(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol

(3R,5S,6R)-6-[(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol (PubChem CID 118018210) has the molecular formula C43H68O18 and a molecular weight of 873.00 g/mol. Its IUPAC name is (3R,5S,6R)-6-[(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol.

Molecular Properties

• Compound Name: (3R,5S,6R)-6-[(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol
• PubChem CID: 118018210
• Molecular Formula: C43H68O18
• Molecular Weight: 873.00 g/mol
• Exact Mass: 872.44
• IUPAC Name: (3R,5S,6R)-6-[(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol
• SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6OC(CO)[C@@H](O[C@@H]7OC(O)[C@H](O)C(O)[C@@H]7O)C(O)[C@@H]6O[C@@H]6OC(O)[C@H](O)C(O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C43H68O18/c1-17-7-12-43(54-16-17)18(2)26-24(61-43)14-23-21-6-5-19-13-20(8-10-41(19,3)22(21)9-11-42(23,26)4)55-40-35(58-39-32(50)28(46)30(48)37(53)60-39)33(51)34(25(15-44)56-40)57-38-31(49)27(45)29(47)36(52)59-38/h5,17-18,20-40,44-53H,6-16H2,1-4H3/t17-,18+,20?,21-,22+,23+,24+,25?,26+,27?,28?,29-,30-,31+,32+,33?,34-,35+,36?,37?,38-,39-,40-,41+,42+,43-/m1/s1
• InChIKey: JUGSYGVKMBKJFQ-UGQLEKLESA-N
• XLogP: -0.90
• TPSA: 276.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.00
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,5S,6R)-6-[(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol (CID 118018210) is (3R,5S,6R)-6-[(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol.

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

The canonical SMILES for (3R,5S,6R)-6-[(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6OC(CO)[C@@H](O[C@@H]7OC(O)[C@H](O)C(O)[C@@H]7O)C(O)[C@@H]6O[C@@H]6OC(O)[C@H](O)C(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 (3R,5S,6R)-6-[(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol?

The InChIKey is JUGSYGVKMBKJFQ-UGQLEKLESA-N. The full InChI is InChI=1S/C43H68O18/c1-17-7-12-43(54-16-17)18(2)26-24(61-43)14-23-21-6-5-19-13-20(8-10-41(19,3)22(21)9-11-42(23,26)4)55-40-35(58-39-32(50)28(46)30(48)37(53)60-39)33(51)34(25(15-44)56-40)57-38-31(49)27(45)29(47)36(52)59-38/h5,17-18,20-40,44-53H,6-16H2,1-4H3/t17-,18+,20?,21-,22+,23+,24+,25?,26+,27?,28?,29-,30-,31+,32+,33?,34-,35+,36?,37?,38-,39-,40-,41+,42+,43-/m1/s1.

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

(3R,5S,6R)-6-[(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol has a molecular weight of 873.00 g/mol, XLogP of -0.90, 7 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,6R)-6-[(3S,5S,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol is sourced from PubChem (CID 118018210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).