[(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-9-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate

C50H86O17 — CID 118260782

About [(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-9-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate

[(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-9-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate (PubChem CID 118260782) has the molecular formula C50H86O17 and a molecular weight of 959.22 g/mol. Its IUPAC name is [(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-9-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-9-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate
• PubChem CID: 118260782
• Molecular Formula: C50H86O17
• Molecular Weight: 959.22 g/mol
• Exact Mass: 958.59
• IUPAC Name: [(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-9-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate
• SMILES: C=C1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)C[C@H]([C@@H](C)CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](C)C(=O)[C@@](C)(O)C[C@@H]2C)[C@@H]1O
• InChI: InChI=1S/C50H86O17/c1-23(2)17-36(52)65-41-28(7)34(26(5)22-61-48-44(60-16)43(59-15)39(54)32(11)64-48)19-35(51)29(8)42(66-37-21-50(14,58)46(56)33(12)63-37)30(9)40(25(4)20-49(13,57)45(55)31(41)10)67-47-38(53)24(3)18-27(6)62-47/h23,25-34,37-44,46-48,53-54,56-58H,3,17-22H2,1-2,4-16H3/t25-,26-,27+,28-,29-,30+,31+,32+,33-,34+,37-,38+,39+,40-,41+,42+,43+,44+,46-,47-,48+,49-,50+/m0/s1
• InChIKey: CZECSXXDJUFKEY-XHJBSHADSA-N
• XLogP: 4.28
• TPSA: 235.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.22
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-9-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate?

The IUPAC name of [(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-9-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate (CID 118260782) is [(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-9-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate.

What is the SMILES notation for [(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-9-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate?

The canonical SMILES for [(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-9-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate is C=C1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)C[C@H]([C@@H](C)CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](C)C(=O)[C@@](C)(O)C[C@@H]2C)[C@@H]1O.

What is the InChIKey of [(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-9-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate?

The InChIKey is CZECSXXDJUFKEY-XHJBSHADSA-N. The full InChI is InChI=1S/C50H86O17/c1-23(2)17-36(52)65-41-28(7)34(26(5)22-61-48-44(60-16)43(59-15)39(54)32(11)64-48)19-35(51)29(8)42(66-37-21-50(14,58)46(56)33(12)63-37)30(9)40(25(4)20-49(13,57)45(55)31(41)10)67-47-38(53)24(3)18-27(6)62-47/h23,25-34,37-44,46-48,53-54,56-58H,3,17-22H2,1-2,4-16H3/t25-,26-,27+,28-,29-,30+,31+,32+,33-,34+,37-,38+,39+,40-,41+,42+,43+,44+,46-,47-,48+,49-,50+/m0/s1.

What are the key properties of [(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-9-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate?

[(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-9-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate has a molecular weight of 959.22 g/mol, XLogP of 4.28, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-9-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate is sourced from PubChem (CID 118260782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).