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

C36H62O10 — CID 139588944

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

(2S,3S,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2S,5R)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid (PubChem CID 139588944) has the molecular formula C36H62O10 and a molecular weight of 654.88 g/mol. Its IUPAC name is (2S,3S,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2S,5R)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2S,5R)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
• PubChem CID: 139588944
• Molecular Formula: C36H62O10
• Molecular Weight: 654.88 g/mol
• Exact Mass: 654.43
• IUPAC Name: (2S,3S,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2S,5R)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
• SMILES: CC[C@]1([C@@H]2O[C@@H]([C@H]3O[C@](C)(O)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@H](OC)[C@H](C)C(=O)O)O3)O2)O1
• InChI: InChI=1S/C36H62O10/c1-11-35(31-20(3)17-26(42-31)28-19(2)16-21(4)34(9,40)44-28)13-12-27(43-35)33(8)14-15-36(46-33)18-25(37)22(5)30(45-36)23(6)29(41-10)24(7)32(38)39/h19-31,37,40H,11-18H2,1-10H3,(H,38,39)/t19-,20-,21+,22+,23-,24-,25-,26+,27-,28-,29-,30-,31+,33-,34-,35+,36+/m0/s1
• InChIKey: GORGDRGXUKJXOM-OQKBIKENSA-N
• XLogP: 5.30
• TPSA: 133.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.88
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2S,5R)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid (CID 139588944) is (2S,3S,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2S,5R)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid.

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

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

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

The InChIKey is GORGDRGXUKJXOM-OQKBIKENSA-N. The full InChI is InChI=1S/C36H62O10/c1-11-35(31-20(3)17-26(42-31)28-19(2)16-21(4)34(9,40)44-28)13-12-27(43-35)33(8)14-15-36(46-33)18-25(37)22(5)30(45-36)23(6)29(41-10)24(7)32(38)39/h19-31,37,40H,11-18H2,1-10H3,(H,38,39)/t19-,20-,21+,22+,23-,24-,25-,26+,27-,28-,29-,30-,31+,33-,34-,35+,36+/m0/s1.

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

(2S,3S,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2S,5R)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid has a molecular weight of 654.88 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2S,5R)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid is sourced from PubChem (CID 139588944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).