(2R,3R,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,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]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol

C44H70O17 — CID 72549040

About (2R,3R,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,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]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol

(2R,3R,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,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]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol (PubChem CID 72549040) has the molecular formula C44H70O17 and a molecular weight of 871.03 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,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]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,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]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol
• PubChem CID: 72549040
• Molecular Formula: C44H70O17
• Molecular Weight: 871.03 g/mol
• Exact Mass: 870.46
• IUPAC Name: (2R,3R,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,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]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-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]6O[C@H](CO)[C@@H](O[C@H]7O[C@@H](O)[C@H](O)[C@@H](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@@H]1[C@@H]2C
• InChI: InChI=1S/C44H70O17/c1-18-8-13-44(54-17-18)19(2)28-26(61-44)15-25-23-7-6-21-14-22(9-11-42(21,4)24(23)10-12-43(25,28)5)56-41-37(59-39-33(50)30(47)29(46)20(3)55-39)35(52)36(27(16-45)57-41)58-40-34(51)31(48)32(49)38(53)60-40/h6,18-20,22-41,45-53H,7-17H2,1-5H3/t18-,19+,20+,22?,23-,24+,25+,26-,27-,28-,29+,30-,31-,32-,33-,34-,35+,36-,37-,38-,39-,40+,41-,42+,43+,44-/m1/s1
• InChIKey: YVJOBZWQXMNKQZ-OQYKZPOUSA-N
• XLogP: 0.17
• TPSA: 255.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.03
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,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]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol?

The IUPAC name of (2R,3R,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,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]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol (CID 72549040) is (2R,3R,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,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]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol.

What is the SMILES notation for (2R,3R,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,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]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol?

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

What is the InChIKey of (2R,3R,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,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]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol?

The InChIKey is YVJOBZWQXMNKQZ-OQYKZPOUSA-N. The full InChI is InChI=1S/C44H70O17/c1-18-8-13-44(54-17-18)19(2)28-26(61-44)15-25-23-7-6-21-14-22(9-11-42(21,4)24(23)10-12-43(25,28)5)56-41-37(59-39-33(50)30(47)29(46)20(3)55-39)35(52)36(27(16-45)57-41)58-40-34(51)31(48)32(49)38(53)60-40/h6,18-20,22-41,45-53H,7-17H2,1-5H3/t18-,19+,20+,22?,23-,24+,25+,26-,27-,28-,29+,30-,31-,32-,33-,34-,35+,36-,37-,38-,39-,40+,41-,42+,43+,44-/m1/s1.

What are the key properties of (2R,3R,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,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]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol?

(2R,3R,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,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]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol has a molecular weight of 871.03 g/mol, XLogP of 0.17, 7 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8S,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]oxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxane-2,3,4,5-tetrol is sourced from PubChem (CID 72549040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).