[(2R,3S,4S,5R,7S,9S,10S,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] (2R)-2-hydroxy-3-methylbutanoate

C48H82O20 — CID 139588641

IUPAC[(2R,3S,4S,5R,7S,9S,10S,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] (2R)-2-hydroxy-3-methylbutanoate
SMILESCO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H](C)[C@H]2OC(=O)[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)C(C)[C@@H](O[C@@H]3O[C@H](C)CC(=O)[C@H]3O)[C@@H](C)C[C@](C)(O)C(=O)[C@H](C)[C@@H](OC(=O)[C@H](O)C(C)C)[C@H]2C)[C@@H]1OC
InChIInChI=1S/C48H82O20/c1-20(2)32(50)44(56)67-37-25(7)36(22(4)19-61-46-40(60-15)39(59-14)33(51)28(10)64-46)66-43(55)27(9)38(65-31-18-48(13,58)42(54)29(11)63-31)24(6)35(21(3)17-47(12,57)41(53)26(37)8)68-45-34(52)30(49)16-23(5)62-45/h20-29,31-40,42,45-46,50-52,54,57-58H,16-19H2,1-15H3/t21-,22-,23+,24?,25-,26+,27+,28+,29-,31-,32+,33+,34+,35-,36+,37-,38-,39+,40+,42-,45-,46+,47-,48+/m0/s1
InChIKeyZIYHVXDEFIKGMH-XAYYHAEXSA-N
MW979.16 g/mol
LogP1.60
Rot. Bonds13

About [(2R,3S,4S,5R,7S,9S,10S,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] (2R)-2-hydroxy-3-methylbutanoate

[(2R,3S,4S,5R,7S,9S,10S,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] (2R)-2-hydroxy-3-methylbutanoate (PubChem CID 139588641) has the molecular formula C48H82O20 and a molecular weight of 979.16 g/mol. Its IUPAC name is [(2R,3S,4S,5R,7S,9S,10S,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] (2R)-2-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,7S,9S,10S,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] (2R)-2-hydroxy-3-methylbutanoate
PubChem CID139588641
Molecular FormulaC48H82O20
Molecular Weight979.16 g/mol
Exact Mass978.54
IUPAC Name[(2R,3S,4S,5R,7S,9S,10S,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] (2R)-2-hydroxy-3-methylbutanoate
SMILESCO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H](C)[C@H]2OC(=O)[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)C(C)[C@@H](O[C@@H]3O[C@H](C)CC(=O)[C@H]3O)[C@@H](C)C[C@](C)(O)C(=O)[C@H](C)[C@@H](OC(=O)[C@H](O)C(C)C)[C@H]2C)[C@@H]1OC
InChIInChI=1S/C48H82O20/c1-20(2)32(50)44(56)67-37-25(7)36(22(4)19-61-46-40(60-15)39(59-14)33(51)28(10)64-46)66-43(55)27(9)38(65-31-18-48(13,58)42(54)29(11)63-31)24(6)35(21(3)17-47(12,57)41(53)26(37)8)68-45-34(52)30(49)16-23(5)62-45/h20-29,31-40,42,45-46,50-52,54,57-58H,16-19H2,1-15H3/t21-,22-,23+,24?,25-,26+,27+,28+,29-,31-,32+,33+,34+,35-,36+,37-,38-,39+,40+,42-,45-,46+,47-,48+/m0/s1
InChIKeyZIYHVXDEFIKGMH-XAYYHAEXSA-N
XLogP1.60
TPSA281.96 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.16
LogP ≤ 51.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze [(2R,3S,4S,5R,7S,9S,10S,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] (2R)-2-hydroxy-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,7S,9S,10S,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] (2R)-2-hydroxy-3-methylbutanoate?
The IUPAC name of [(2R,3S,4S,5R,7S,9S,10S,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] (2R)-2-hydroxy-3-methylbutanoate (CID 139588641) is [(2R,3S,4S,5R,7S,9S,10S,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] (2R)-2-hydroxy-3-methylbutanoate.
What is the SMILES notation for [(2R,3S,4S,5R,7S,9S,10S,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] (2R)-2-hydroxy-3-methylbutanoate?
The canonical SMILES for [(2R,3S,4S,5R,7S,9S,10S,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] (2R)-2-hydroxy-3-methylbutanoate is CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H](C)[C@H]2OC(=O)[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)C(C)[C@@H](O[C@@H]3O[C@H](C)CC(=O)[C@H]3O)[C@@H](C)C[C@](C)(O)C(=O)[C@H](C)[C@@H](OC(=O)[C@H](O)C(C)C)[C@H]2C)[C@@H]1OC.
What is the InChIKey of [(2R,3S,4S,5R,7S,9S,10S,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] (2R)-2-hydroxy-3-methylbutanoate?
The InChIKey is ZIYHVXDEFIKGMH-XAYYHAEXSA-N. The full InChI is InChI=1S/C48H82O20/c1-20(2)32(50)44(56)67-37-25(7)36(22(4)19-61-46-40(60-15)39(59-14)33(51)28(10)64-46)66-43(55)27(9)38(65-31-18-48(13,58)42(54)29(11)63-31)24(6)35(21(3)17-47(12,57)41(53)26(37)8)68-45-34(52)30(49)16-23(5)62-45/h20-29,31-40,42,45-46,50-52,54,57-58H,16-19H2,1-15H3/t21-,22-,23+,24?,25-,26+,27+,28+,29-,31-,32+,33+,34+,35-,36+,37-,38-,39+,40+,42-,45-,46+,47-,48+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,7S,9S,10S,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] (2R)-2-hydroxy-3-methylbutanoate?
[(2R,3S,4S,5R,7S,9S,10S,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] (2R)-2-hydroxy-3-methylbutanoate has a molecular weight of 979.16 g/mol, XLogP of 1.60, 13 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,7S,9S,10S,12S,13R)-12-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] (2R)-2-hydroxy-3-methylbutanoate is sourced from PubChem (CID 139588641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).