[(2R,3S,4S,5R,9S,10S,12S,14S)-9-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,14-dihydroxy-5-[1-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxypropan-2-yl]-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[9.3.1]pentadecan-3-yl] 2-hydroxy-3-methylbutanoate

C42H74O17 — CID 162843360

About [(2R,3S,4S,5R,9S,10S,12S,14S)-9-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,14-dihydroxy-5-[1-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxypropan-2-yl]-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[9.3.1]pentadecan-3-yl] 2-hydroxy-3-methylbutanoate

[(2R,3S,4S,5R,9S,10S,12S,14S)-9-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,14-dihydroxy-5-[1-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxypropan-2-yl]-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[9.3.1]pentadecan-3-yl] 2-hydroxy-3-methylbutanoate (PubChem CID 162843360) has the molecular formula C42H74O17 and a molecular weight of 851.04 g/mol. Its IUPAC name is [(2R,3S,4S,5R,9S,10S,12S,14S)-9-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,14-dihydroxy-5-[1-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxypropan-2-yl]-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[9.3.1]pentadecan-3-yl] 2-hydroxy-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,9S,10S,12S,14S)-9-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,14-dihydroxy-5-[1-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxypropan-2-yl]-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[9.3.1]pentadecan-3-yl] 2-hydroxy-3-methylbutanoate
• PubChem CID: 162843360
• Molecular Formula: C42H74O17
• Molecular Weight: 851.04 g/mol
• Exact Mass: 850.49
• IUPAC Name: [(2R,3S,4S,5R,9S,10S,12S,14S)-9-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,14-dihydroxy-5-[1-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxypropan-2-yl]-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[9.3.1]pentadecan-3-yl] 2-hydroxy-3-methylbutanoate
• SMILES: COC1C(OCC(C)[C@H]2OC(=O)C(C)[C@@H](OC3CC(C)(O)C(O)C(C)O3)[C@H](C)C3OC(O)([C@H](C)[C@@H](OC(=O)C(O)C(C)C)[C@H]2C)[C@@](C)(O)C[C@@H]3C)OC(C)C(O)C1OC
• InChI: InChI=1S/C42H74O17/c1-18(2)28(43)38(47)58-33-21(5)30(20(4)17-53-39-35(52-14)34(51-13)29(44)25(9)55-39)57-37(46)23(7)32(56-27-16-40(11,48)36(45)26(10)54-27)22(6)31-19(3)15-41(12,49)42(50,59-31)24(33)8/h18-36,39,43-45,48-50H,15-17H2,1-14H3/t19-,20?,21-,22+,23?,24+,25?,26?,27?,28?,29?,30+,31?,32-,33-,34?,35?,36?,39?,40?,41-,42?/m0/s1
• InChIKey: BXGZRXUVTMKCRP-FAJUZJHJSA-N
• XLogP: 1.67
• TPSA: 238.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.04
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,9S,10S,12S,14S)-9-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,14-dihydroxy-5-[1-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxypropan-2-yl]-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[9.3.1]pentadecan-3-yl] 2-hydroxy-3-methylbutanoate?

The IUPAC name of [(2R,3S,4S,5R,9S,10S,12S,14S)-9-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,14-dihydroxy-5-[1-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxypropan-2-yl]-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[9.3.1]pentadecan-3-yl] 2-hydroxy-3-methylbutanoate (CID 162843360) is [(2R,3S,4S,5R,9S,10S,12S,14S)-9-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,14-dihydroxy-5-[1-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxypropan-2-yl]-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[9.3.1]pentadecan-3-yl] 2-hydroxy-3-methylbutanoate.

What is the SMILES notation for [(2R,3S,4S,5R,9S,10S,12S,14S)-9-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,14-dihydroxy-5-[1-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxypropan-2-yl]-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[9.3.1]pentadecan-3-yl] 2-hydroxy-3-methylbutanoate?

The canonical SMILES for [(2R,3S,4S,5R,9S,10S,12S,14S)-9-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,14-dihydroxy-5-[1-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxypropan-2-yl]-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[9.3.1]pentadecan-3-yl] 2-hydroxy-3-methylbutanoate is COC1C(OCC(C)[C@H]2OC(=O)C(C)[C@@H](OC3CC(C)(O)C(O)C(C)O3)[C@H](C)C3OC(O)([C@H](C)[C@@H](OC(=O)C(O)C(C)C)[C@H]2C)[C@@](C)(O)C[C@@H]3C)OC(C)C(O)C1OC.

What is the InChIKey of [(2R,3S,4S,5R,9S,10S,12S,14S)-9-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,14-dihydroxy-5-[1-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxypropan-2-yl]-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[9.3.1]pentadecan-3-yl] 2-hydroxy-3-methylbutanoate?

The InChIKey is BXGZRXUVTMKCRP-FAJUZJHJSA-N. The full InChI is InChI=1S/C42H74O17/c1-18(2)28(43)38(47)58-33-21(5)30(20(4)17-53-39-35(52-14)34(51-13)29(44)25(9)55-39)57-37(46)23(7)32(56-27-16-40(11,48)36(45)26(10)54-27)22(6)31-19(3)15-41(12,49)42(50,59-31)24(33)8/h18-36,39,43-45,48-50H,15-17H2,1-14H3/t19-,20?,21-,22+,23?,24+,25?,26?,27?,28?,29?,30+,31?,32-,33-,34?,35?,36?,39?,40?,41-,42?/m0/s1.

What are the key properties of [(2R,3S,4S,5R,9S,10S,12S,14S)-9-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,14-dihydroxy-5-[1-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxypropan-2-yl]-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[9.3.1]pentadecan-3-yl] 2-hydroxy-3-methylbutanoate?

[(2R,3S,4S,5R,9S,10S,12S,14S)-9-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,14-dihydroxy-5-[1-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxypropan-2-yl]-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[9.3.1]pentadecan-3-yl] 2-hydroxy-3-methylbutanoate has a molecular weight of 851.04 g/mol, XLogP of 1.67, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,9S,10S,12S,14S)-9-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-1,14-dihydroxy-5-[1-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxypropan-2-yl]-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[9.3.1]pentadecan-3-yl] 2-hydroxy-3-methylbutanoate is sourced from PubChem (CID 162843360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).