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

C43H70O17 — CID 101273963

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

(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13S,14R,16R,18S)-4',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 101273963) has the molecular formula C43H70O17 and a molecular weight of 859.02 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13S,14R,16R,18S)-4',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13S,14R,16R,18S)-4',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 101273963
• Molecular Formula: C43H70O17
• Molecular Weight: 859.02 g/mol
• Exact Mass: 858.46
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13S,14R,16R,18S)-4',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-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[C@H]5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[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/C43H70O17/c1-17-14-55-43(13-25(17)45)18(2)30-28(60-43)12-24-22-7-6-20-10-21(44)11-29(42(20,5)23(22)8-9-41(24,30)4)57-40-37(59-39-35(52)33(50)31(48)19(3)56-39)36(27(47)16-54-40)58-38-34(51)32(49)26(46)15-53-38/h17-40,44-52H,6-16H2,1-5H3/t17-,18+,19+,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: ATACFRHQYNWCOG-RFMLQYKVSA-N
• XLogP: -0.49
• TPSA: 255.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.02
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13S,14R,16R,18S)-4',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13S,14R,16R,18S)-4',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 101273963) is (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13S,14R,16R,18S)-4',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13S,14R,16R,18S)-4',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-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[C@H]5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[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 (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13S,14R,16R,18S)-4',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is ATACFRHQYNWCOG-RFMLQYKVSA-N. The full InChI is InChI=1S/C43H70O17/c1-17-14-55-43(13-25(17)45)18(2)30-28(60-43)12-24-22-7-6-20-10-21(44)11-29(42(20,5)23(22)8-9-41(24,30)4)57-40-37(59-39-35(52)33(50)31(48)19(3)56-39)36(27(47)16-54-40)58-38-34(51)32(49)26(46)15-53-38/h17-40,44-52H,6-16H2,1-5H3/t17-,18+,19+,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 (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13S,14R,16R,18S)-4',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13S,14R,16R,18S)-4',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 859.02 g/mol, XLogP of -0.49, 6 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(1S,2S,4S,4'S,5'R,6R,7S,8R,9S,12S,13S,14R,16R,18S)-4',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 101273963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).