(2R,3R,4S,5R,6R)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxane-3,4,5-triol

C44H70O18 — CID 162972998

About (2R,3R,4S,5R,6R)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 162972998) has the molecular formula C44H70O18 and a molecular weight of 887.03 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 162972998
• Molecular Formula: C44H70O18
• Molecular Weight: 887.03 g/mol
• Exact Mass: 886.46
• IUPAC Name: (2R,3R,4S,5R,6R)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C[C@@H]1CO[C@]2(C[C@@H]1O)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]7OC[C@](O)(CO)[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@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C44H70O18/c1-18-15-56-44(13-26(18)47)19(2)30-27(62-44)12-25-23-7-6-21-10-22(58-39-35(52)33(50)36(28(14-45)59-39)61-40-37(53)43(54,16-46)17-55-40)11-29(42(21,5)24(23)8-9-41(25,30)4)60-38-34(51)32(49)31(48)20(3)57-38/h6,18-20,22-40,45-54H,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: ADGFVVFVCCXJMY-UHZDOYNFSA-N
• XLogP: -1.20
• TPSA: 276.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.03
LogP ≤ 5	-1.20
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 (2R,3R,4S,5R,6R)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5R,6R)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxane-3,4,5-triol (CID 162972998) is (2R,3R,4S,5R,6R)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5R,6R)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxane-3,4,5-triol is C[C@@H]1CO[C@]2(C[C@@H]1O)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]7OC[C@](O)(CO)[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@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of (2R,3R,4S,5R,6R)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is ADGFVVFVCCXJMY-UHZDOYNFSA-N. The full InChI is InChI=1S/C44H70O18/c1-18-15-56-44(13-26(18)47)19(2)30-27(62-44)12-25-23-7-6-21-10-22(58-39-35(52)33(50)36(28(14-45)59-39)61-40-37(53)43(54,16-46)17-55-40)11-29(42(21,5)24(23)8-9-41(25,30)4)60-38-34(51)32(49)31(48)20(3)57-38/h6,18-20,22-40,45-54H,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,4S,5R,6R)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxane-3,4,5-triol?

(2R,3R,4S,5R,6R)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 887.03 g/mol, XLogP of -1.20, 8 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162972998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).