[(2S,4S,4aS,8aS)-7-hydroxy-2,6-bis(2-hydroxyethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(3S,9R)-5-[4-(5-ethyl-4-methyloxolan-2-yl)-2-oxobutyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate

C36H58O14 — CID 155150051

About [(2S,4S,4aS,8aS)-7-hydroxy-2,6-bis(2-hydroxyethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(3S,9R)-5-[4-(5-ethyl-4-methyloxolan-2-yl)-2-oxobutyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate

[(2S,4S,4aS,8aS)-7-hydroxy-2,6-bis(2-hydroxyethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(3S,9R)-5-[4-(5-ethyl-4-methyloxolan-2-yl)-2-oxobutyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate (PubChem CID 155150051) has the molecular formula C36H58O14 and a molecular weight of 714.85 g/mol. Its IUPAC name is [(2S,4S,4aS,8aS)-7-hydroxy-2,6-bis(2-hydroxyethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(3S,9R)-5-[4-(5-ethyl-4-methyloxolan-2-yl)-2-oxobutyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate.

Molecular Properties

• Compound Name: [(2S,4S,4aS,8aS)-7-hydroxy-2,6-bis(2-hydroxyethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(3S,9R)-5-[4-(5-ethyl-4-methyloxolan-2-yl)-2-oxobutyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
• PubChem CID: 155150051
• Molecular Formula: C36H58O14
• Molecular Weight: 714.85 g/mol
• Exact Mass: 714.38
• IUPAC Name: [(2S,4S,4aS,8aS)-7-hydroxy-2,6-bis(2-hydroxyethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(3S,9R)-5-[4-(5-ethyl-4-methyloxolan-2-yl)-2-oxobutyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
• SMILES: CCC1OC(CCC(=O)CC2OC3C(O)[C@H]4OC(CC(=O)OC5[C@H](CCO)O[C@H]6CC(O)C(CCO)O[C@H]6[C@@H]5C)CCC4O[C@H]3C2O)CC1C
• InChI: InChI=1S/C36H58O14/c1-4-23-17(2)13-20(44-23)6-5-19(39)14-27-30(42)35-36(49-27)31(43)34-25(48-35)8-7-21(45-34)15-29(41)50-32-18(3)33-28(46-26(32)10-12-38)16-22(40)24(47-33)9-11-37/h17-18,20-28,30-38,40,42-43H,4-16H2,1-3H3/t17?,18-,20?,21?,22?,23?,24?,25?,26+,27?,28+,30?,31?,32?,33+,34+,35+,36?/m1/s1
• InChIKey: HGAFEWZBXHNDEB-XGZVITJLSA-N
• XLogP: 0.72
• TPSA: 199.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.85
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,4aS,8aS)-7-hydroxy-2,6-bis(2-hydroxyethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(3S,9R)-5-[4-(5-ethyl-4-methyloxolan-2-yl)-2-oxobutyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?

The IUPAC name of [(2S,4S,4aS,8aS)-7-hydroxy-2,6-bis(2-hydroxyethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(3S,9R)-5-[4-(5-ethyl-4-methyloxolan-2-yl)-2-oxobutyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate (CID 155150051) is [(2S,4S,4aS,8aS)-7-hydroxy-2,6-bis(2-hydroxyethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(3S,9R)-5-[4-(5-ethyl-4-methyloxolan-2-yl)-2-oxobutyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate.

What is the SMILES notation for [(2S,4S,4aS,8aS)-7-hydroxy-2,6-bis(2-hydroxyethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(3S,9R)-5-[4-(5-ethyl-4-methyloxolan-2-yl)-2-oxobutyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?

The canonical SMILES for [(2S,4S,4aS,8aS)-7-hydroxy-2,6-bis(2-hydroxyethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(3S,9R)-5-[4-(5-ethyl-4-methyloxolan-2-yl)-2-oxobutyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate is CCC1OC(CCC(=O)CC2OC3C(O)[C@H]4OC(CC(=O)OC5[C@H](CCO)O[C@H]6CC(O)C(CCO)O[C@H]6[C@@H]5C)CCC4O[C@H]3C2O)CC1C.

What is the InChIKey of [(2S,4S,4aS,8aS)-7-hydroxy-2,6-bis(2-hydroxyethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(3S,9R)-5-[4-(5-ethyl-4-methyloxolan-2-yl)-2-oxobutyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?

The InChIKey is HGAFEWZBXHNDEB-XGZVITJLSA-N. The full InChI is InChI=1S/C36H58O14/c1-4-23-17(2)13-20(44-23)6-5-19(39)14-27-30(42)35-36(49-27)31(43)34-25(48-35)8-7-21(45-34)15-29(41)50-32-18(3)33-28(46-26(32)10-12-38)16-22(40)24(47-33)9-11-37/h17-18,20-28,30-38,40,42-43H,4-16H2,1-3H3/t17?,18-,20?,21?,22?,23?,24?,25?,26+,27?,28+,30?,31?,32?,33+,34+,35+,36?/m1/s1.

What are the key properties of [(2S,4S,4aS,8aS)-7-hydroxy-2,6-bis(2-hydroxyethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(3S,9R)-5-[4-(5-ethyl-4-methyloxolan-2-yl)-2-oxobutyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?

[(2S,4S,4aS,8aS)-7-hydroxy-2,6-bis(2-hydroxyethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(3S,9R)-5-[4-(5-ethyl-4-methyloxolan-2-yl)-2-oxobutyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate has a molecular weight of 714.85 g/mol, XLogP of 0.72, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,4aS,8aS)-7-hydroxy-2,6-bis(2-hydroxyethyl)-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 2-[(3S,9R)-5-[4-(5-ethyl-4-methyloxolan-2-yl)-2-oxobutyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate is sourced from PubChem (CID 155150051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).