[(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[(2R,4R,5S)-4-hydroxy-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate

C56H88O24 — CID 163077988

About [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[(2R,4R,5S)-4-hydroxy-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate

[(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[(2R,4R,5S)-4-hydroxy-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate (PubChem CID 163077988) has the molecular formula C56H88O24 and a molecular weight of 1145.30 g/mol. Its IUPAC name is [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[(2R,4R,5S)-4-hydroxy-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[(2R,4R,5S)-4-hydroxy-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate
• PubChem CID: 163077988
• Molecular Formula: C56H88O24
• Molecular Weight: 1145.30 g/mol
• Exact Mass: 1144.57
• IUPAC Name: [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[(2R,4R,5S)-4-hydroxy-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate
• SMILES: CO[C@@H]1C(O)[C@H](O[C@@H]2C(C)O[C@@H](O[C@@H]3C(C)O[C@@H](O[C@@H]4C(C)O[C@@H](O[C@H]5CC[C@@]6(COC(C)=O)C(=CC[C@@H]7[C@@H]6CC[C@]6(C)[C@@H]8[C@H]9CO[C@]8(C)O[C@@]76O9)C5)C[C@H]4O)C[C@H]3OC)C[C@H]2OC)OC(C)[C@H]1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C56H88O24/c1-24-45(33(59)18-38(69-24)73-30-13-16-55(23-67-28(5)58)29(17-30)11-12-32-31(55)14-15-53(6)50-37-22-68-54(50,7)80-56(32,53)79-37)75-39-19-34(64-8)46(25(2)70-39)76-40-20-35(65-9)47(26(3)71-40)77-52-44(63)49(66-10)48(27(4)72-52)78-51-43(62)42(61)41(60)36(21-57)74-51/h11,24-27,30-52,57,59-63H,12-23H2,1-10H3/t24?,25?,26?,27?,30-,31-,32+,33+,34+,35+,36?,37+,38-,39-,40-,41+,42-,43?,44?,45+,46+,47+,48+,49+,50-,51-,52-,53+,54+,55+,56-/m0/s1
• InChIKey: NUHQNAFCQWNZHH-KKUBQSGSSA-N
• XLogP: 1.21
• TPSA: 295.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.30
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[(2R,4R,5S)-4-hydroxy-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate?

The IUPAC name of [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[(2R,4R,5S)-4-hydroxy-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate (CID 163077988) is [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[(2R,4R,5S)-4-hydroxy-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate.

What is the SMILES notation for [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[(2R,4R,5S)-4-hydroxy-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate?

The canonical SMILES for [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[(2R,4R,5S)-4-hydroxy-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate is CO[C@@H]1C(O)[C@H](O[C@@H]2C(C)O[C@@H](O[C@@H]3C(C)O[C@@H](O[C@@H]4C(C)O[C@@H](O[C@H]5CC[C@@]6(COC(C)=O)C(=CC[C@@H]7[C@@H]6CC[C@]6(C)[C@@H]8[C@H]9CO[C@]8(C)O[C@@]76O9)C5)C[C@H]4O)C[C@H]3OC)C[C@H]2OC)OC(C)[C@H]1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O.

What is the InChIKey of [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[(2R,4R,5S)-4-hydroxy-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate?

The InChIKey is NUHQNAFCQWNZHH-KKUBQSGSSA-N. The full InChI is InChI=1S/C56H88O24/c1-24-45(33(59)18-38(69-24)73-30-13-16-55(23-67-28(5)58)29(17-30)11-12-32-31(55)14-15-53(6)50-37-22-68-54(50,7)80-56(32,53)79-37)75-39-19-34(64-8)46(25(2)70-39)76-40-20-35(65-9)47(26(3)71-40)77-52-44(63)49(66-10)48(27(4)72-52)78-51-43(62)42(61)41(60)36(21-57)74-51/h11,24-27,30-52,57,59-63H,12-23H2,1-10H3/t24?,25?,26?,27?,30-,31-,32+,33+,34+,35+,36?,37+,38-,39-,40-,41+,42-,43?,44?,45+,46+,47+,48+,49+,50-,51-,52-,53+,54+,55+,56-/m0/s1.

What are the key properties of [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[(2R,4R,5S)-4-hydroxy-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate?

[(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[(2R,4R,5S)-4-hydroxy-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate has a molecular weight of 1145.30 g/mol, XLogP of 1.21, 16 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[(2R,4R,5S)-4-hydroxy-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate is sourced from PubChem (CID 163077988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).