methyl (2S,3S,5R)-2-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-5-hydroxy-7-oxo-3-propanoyloxyoctanoate

C44H72O16 — CID 163116290

About methyl (2S,3S,5R)-2-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-5-hydroxy-7-oxo-3-propanoyloxyoctanoate

methyl (2S,3S,5R)-2-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-5-hydroxy-7-oxo-3-propanoyloxyoctanoate (PubChem CID 163116290) has the molecular formula C44H72O16 and a molecular weight of 857.04 g/mol. Its IUPAC name is methyl (2S,3S,5R)-2-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-5-hydroxy-7-oxo-3-propanoyloxyoctanoate.

Molecular Properties

• Compound Name: methyl (2S,3S,5R)-2-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-5-hydroxy-7-oxo-3-propanoyloxyoctanoate
• PubChem CID: 163116290
• Molecular Formula: C44H72O16
• Molecular Weight: 857.04 g/mol
• Exact Mass: 856.48
• IUPAC Name: methyl (2S,3S,5R)-2-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-5-hydroxy-7-oxo-3-propanoyloxyoctanoate
• SMILES: CCC(=O)O[C@@H](C[C@@H](O)CC(C)=O)[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@@H](C[C@H](C)[C@H](OC(=O)CC(C)C)[C@@H]1C[C@H](C)C[C@]2(C[C@H](C)C[C@@](O)(CC(C)=O)O2)O1)OC(=O)CC(C)C
• InChI: InChI=1S/C44H72O16/c1-13-36(49)56-33(19-32(48)18-29(9)45)39(42(52)54-12)41(55-31(11)47)34(57-37(50)14-24(2)3)17-28(8)40(58-38(51)15-25(4)5)35-16-26(6)21-44(59-35)22-27(7)20-43(53,60-44)23-30(10)46/h24-28,32-35,39-41,48,53H,13-23H2,1-12H3/t26-,27+,28-,32-,33-,34+,35-,39-,40-,41-,43-,44-/m0/s1
• InChIKey: ZPRIZOFDPJLPJW-RSUIRWOHSA-N
• XLogP: 5.33
• TPSA: 224.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.04
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,5R)-2-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-5-hydroxy-7-oxo-3-propanoyloxyoctanoate?

The IUPAC name of methyl (2S,3S,5R)-2-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-5-hydroxy-7-oxo-3-propanoyloxyoctanoate (CID 163116290) is methyl (2S,3S,5R)-2-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-5-hydroxy-7-oxo-3-propanoyloxyoctanoate.

What is the SMILES notation for methyl (2S,3S,5R)-2-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-5-hydroxy-7-oxo-3-propanoyloxyoctanoate?

The canonical SMILES for methyl (2S,3S,5R)-2-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-5-hydroxy-7-oxo-3-propanoyloxyoctanoate is CCC(=O)O[C@@H](C[C@@H](O)CC(C)=O)[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@@H](C[C@H](C)[C@H](OC(=O)CC(C)C)[C@@H]1C[C@H](C)C[C@]2(C[C@H](C)C[C@@](O)(CC(C)=O)O2)O1)OC(=O)CC(C)C.

What is the InChIKey of methyl (2S,3S,5R)-2-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-5-hydroxy-7-oxo-3-propanoyloxyoctanoate?

The InChIKey is ZPRIZOFDPJLPJW-RSUIRWOHSA-N. The full InChI is InChI=1S/C44H72O16/c1-13-36(49)56-33(19-32(48)18-29(9)45)39(42(52)54-12)41(55-31(11)47)34(57-37(50)14-24(2)3)17-28(8)40(58-38(51)15-25(4)5)35-16-26(6)21-44(59-35)22-27(7)20-43(53,60-44)23-30(10)46/h24-28,32-35,39-41,48,53H,13-23H2,1-12H3/t26-,27+,28-,32-,33-,34+,35-,39-,40-,41-,43-,44-/m0/s1.

What are the key properties of methyl (2S,3S,5R)-2-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-5-hydroxy-7-oxo-3-propanoyloxyoctanoate?

methyl (2S,3S,5R)-2-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-5-hydroxy-7-oxo-3-propanoyloxyoctanoate has a molecular weight of 857.04 g/mol, XLogP of 5.33, 23 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,5R)-2-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-5-hydroxy-7-oxo-3-propanoyloxyoctanoate is sourced from PubChem (CID 163116290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).