(2S,3S,4S)-4-[(2S,5S,7S,8S,9R,10R)-2-[(2S,5R)-5-[(2R,3R,5R)-5-[(2R,3R,5S)-2-hydroxy-5-[(1R)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

C37H64O11 — CID 139588928

About (2S,3S,4S)-4-[(2S,5S,7S,8S,9R,10R)-2-[(2S,5R)-5-[(2R,3R,5R)-5-[(2R,3R,5S)-2-hydroxy-5-[(1R)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

(2S,3S,4S)-4-[(2S,5S,7S,8S,9R,10R)-2-[(2S,5R)-5-[(2R,3R,5R)-5-[(2R,3R,5S)-2-hydroxy-5-[(1R)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid (PubChem CID 139588928) has the molecular formula C37H64O11 and a molecular weight of 684.91 g/mol. Its IUPAC name is (2S,3S,4S)-4-[(2S,5S,7S,8S,9R,10R)-2-[(2S,5R)-5-[(2R,3R,5R)-5-[(2R,3R,5S)-2-hydroxy-5-[(1R)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S,4S)-4-[(2S,5S,7S,8S,9R,10R)-2-[(2S,5R)-5-[(2R,3R,5R)-5-[(2R,3R,5S)-2-hydroxy-5-[(1R)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid
• PubChem CID: 139588928
• Molecular Formula: C37H64O11
• Molecular Weight: 684.91 g/mol
• Exact Mass: 684.44
• IUPAC Name: (2S,3S,4S)-4-[(2S,5S,7S,8S,9R,10R)-2-[(2S,5R)-5-[(2R,3R,5R)-5-[(2R,3R,5S)-2-hydroxy-5-[(1R)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid
• SMILES: CC[C@@H](O)[C@]1(C)C[C@@H](C)[C@](O)([C@H]2C[C@@H](C)[C@H]([C@@]3(C)CC[C@@H]([C@@H]4CC[C@]5(O[C@H]([C@@H](C)[C@H](OC)[C@H](C)C(=O)O)[C@@H](C)[C@@H](OC)[C@H]5C)O4)O3)O2)O1
• InChI: InChI=1S/C37H64O11/c1-12-27(38)35(9)18-20(3)37(41,48-35)28-17-19(2)32(44-28)34(8)15-13-25(45-34)26-14-16-36(46-26)24(7)31(43-11)22(5)30(47-36)21(4)29(42-10)23(6)33(39)40/h19-32,38,41H,12-18H2,1-11H3,(H,39,40)/t19-,20-,21+,22-,23+,24-,25+,26+,27-,28-,29+,30-,31-,32-,34-,35+,36-,37-/m1/s1
• InChIKey: DQQFPJYHEYSNAS-PISFWFNFSA-N
• XLogP: 4.93
• TPSA: 142.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.91
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-[(2S,5S,7S,8S,9R,10R)-2-[(2S,5R)-5-[(2R,3R,5R)-5-[(2R,3R,5S)-2-hydroxy-5-[(1R)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid?

The IUPAC name of (2S,3S,4S)-4-[(2S,5S,7S,8S,9R,10R)-2-[(2S,5R)-5-[(2R,3R,5R)-5-[(2R,3R,5S)-2-hydroxy-5-[(1R)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid (CID 139588928) is (2S,3S,4S)-4-[(2S,5S,7S,8S,9R,10R)-2-[(2S,5R)-5-[(2R,3R,5R)-5-[(2R,3R,5S)-2-hydroxy-5-[(1R)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid.

What is the SMILES notation for (2S,3S,4S)-4-[(2S,5S,7S,8S,9R,10R)-2-[(2S,5R)-5-[(2R,3R,5R)-5-[(2R,3R,5S)-2-hydroxy-5-[(1R)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid?

The canonical SMILES for (2S,3S,4S)-4-[(2S,5S,7S,8S,9R,10R)-2-[(2S,5R)-5-[(2R,3R,5R)-5-[(2R,3R,5S)-2-hydroxy-5-[(1R)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid is CC[C@@H](O)[C@]1(C)C[C@@H](C)[C@](O)([C@H]2C[C@@H](C)[C@H]([C@@]3(C)CC[C@@H]([C@@H]4CC[C@]5(O[C@H]([C@@H](C)[C@H](OC)[C@H](C)C(=O)O)[C@@H](C)[C@@H](OC)[C@H]5C)O4)O3)O2)O1.

What is the InChIKey of (2S,3S,4S)-4-[(2S,5S,7S,8S,9R,10R)-2-[(2S,5R)-5-[(2R,3R,5R)-5-[(2R,3R,5S)-2-hydroxy-5-[(1R)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid?

The InChIKey is DQQFPJYHEYSNAS-PISFWFNFSA-N. The full InChI is InChI=1S/C37H64O11/c1-12-27(38)35(9)18-20(3)37(41,48-35)28-17-19(2)32(44-28)34(8)15-13-25(45-34)26-14-16-36(46-26)24(7)31(43-11)22(5)30(47-36)21(4)29(42-10)23(6)33(39)40/h19-32,38,41H,12-18H2,1-11H3,(H,39,40)/t19-,20-,21+,22-,23+,24-,25+,26+,27-,28-,29+,30-,31-,32-,34-,35+,36-,37-/m1/s1.

What are the key properties of (2S,3S,4S)-4-[(2S,5S,7S,8S,9R,10R)-2-[(2S,5R)-5-[(2R,3R,5R)-5-[(2R,3R,5S)-2-hydroxy-5-[(1R)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid?

(2S,3S,4S)-4-[(2S,5S,7S,8S,9R,10R)-2-[(2S,5R)-5-[(2R,3R,5R)-5-[(2R,3R,5S)-2-hydroxy-5-[(1R)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid has a molecular weight of 684.91 g/mol, XLogP of 4.93, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-4-[(2S,5S,7S,8S,9R,10R)-2-[(2S,5R)-5-[(2R,3R,5R)-5-[(2R,3R,5S)-2-hydroxy-5-[(1R)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid is sourced from PubChem (CID 139588928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).