(5'R,6R,9S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one

C39H60O13 — CID 50909380

About (5'R,6R,9S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one

(5'R,6R,9S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one (PubChem CID 50909380) has the molecular formula C39H60O13 and a molecular weight of 736.90 g/mol. Its IUPAC name is (5'R,6R,9S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one.

Molecular Properties

• Compound Name: (5'R,6R,9S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one
• PubChem CID: 50909380
• Molecular Formula: C39H60O13
• Molecular Weight: 736.90 g/mol
• Exact Mass: 736.40
• IUPAC Name: (5'R,6R,9S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one
• SMILES: CC1C2C(CC3C4CC=C5C[C@@H](O[C@@H]6O[C@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2
• InChI: InChI=1S/C39H60O13/c1-17-8-11-39(47-16-17)18(2)28-25(52-39)13-24-22-7-6-20-12-21(9-10-37(20,4)23(22)14-27(41)38(24,28)5)49-35-33(46)31(44)34(19(3)48-35)51-36-32(45)30(43)29(42)26(15-40)50-36/h6,17-19,21-26,28-36,40,42-46H,7-16H2,1-5H3/t17-,18?,19-,21+,22?,23?,24?,25?,26-,28?,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39-/m1/s1
• InChIKey: NOJRPHWSGXJXNF-XZNKHIRUSA-N
• XLogP: 1.57
• TPSA: 193.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.90
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5'R,6R,9S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one?

The IUPAC name of (5'R,6R,9S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one (CID 50909380) is (5'R,6R,9S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one.

What is the SMILES notation for (5'R,6R,9S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one?

The canonical SMILES for (5'R,6R,9S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one is CC1C2C(CC3C4CC=C5C[C@@H](O[C@@H]6O[C@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2.

What is the InChIKey of (5'R,6R,9S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one?

The InChIKey is NOJRPHWSGXJXNF-XZNKHIRUSA-N. The full InChI is InChI=1S/C39H60O13/c1-17-8-11-39(47-16-17)18(2)28-25(52-39)13-24-22-7-6-20-12-21(9-10-37(20,4)23(22)14-27(41)38(24,28)5)49-35-33(46)31(44)34(19(3)48-35)51-36-32(45)30(43)29(42)26(15-40)50-36/h6,17-19,21-26,28-36,40,42-46H,7-16H2,1-5H3/t17-,18?,19-,21+,22?,23?,24?,25?,26-,28?,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39-/m1/s1.

What are the key properties of (5'R,6R,9S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one?

(5'R,6R,9S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one has a molecular weight of 736.90 g/mol, XLogP of 1.57, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5'R,6R,9S,13R,16S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one is sourced from PubChem (CID 50909380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).