(3Z,5S,6S,7S,9R,11E,13E,15R,16S)-6-[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

C36H58O13 — CID 163069098

About (3Z,5S,6S,7S,9R,11E,13E,15R,16S)-6-[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

(3Z,5S,6S,7S,9R,11E,13E,15R,16S)-6-[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione (PubChem CID 163069098) has the molecular formula C36H58O13 and a molecular weight of 698.85 g/mol. Its IUPAC name is (3Z,5S,6S,7S,9R,11E,13E,15R,16S)-6-[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione.

Molecular Properties

• Compound Name: (3Z,5S,6S,7S,9R,11E,13E,15R,16S)-6-[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
• PubChem CID: 163069098
• Molecular Formula: C36H58O13
• Molecular Weight: 698.85 g/mol
• Exact Mass: 698.39
• IUPAC Name: (3Z,5S,6S,7S,9R,11E,13E,15R,16S)-6-[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
• SMILES: CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H]2/C=C/C=C/C(=O)[C@H](C)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@](O)([C@H](C)O)[C@H]3O)[C@@H](C)/C=C\C(=O)O[C@H]2C)[C@@H]1OC
• InChI: InChI=1S/C36H58O13/c1-19-14-15-28(39)47-23(5)26(18-45-34-32(44-9)31(43-8)29(40)24(6)48-34)12-10-11-13-27(38)20(2)16-21(3)30(19)49-35-33(41)36(42,25(7)37)17-22(4)46-35/h10-15,19-26,29-35,37,40-42H,16-18H2,1-9H3/b12-10+,13-11+,15-14-/t19-,20+,21-,22+,23-,24+,25-,26+,29+,30+,31+,32+,33-,34+,35-,36-/m0/s1
• InChIKey: FTQGGOYDKNHNSS-IVNIOCPHSA-N
• XLogP: 2.23
• TPSA: 179.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.85
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3Z,5S,6S,7S,9R,11E,13E,15R,16S)-6-[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione?

The IUPAC name of (3Z,5S,6S,7S,9R,11E,13E,15R,16S)-6-[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione (CID 163069098) is (3Z,5S,6S,7S,9R,11E,13E,15R,16S)-6-[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione.

What is the SMILES notation for (3Z,5S,6S,7S,9R,11E,13E,15R,16S)-6-[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione?

The canonical SMILES for (3Z,5S,6S,7S,9R,11E,13E,15R,16S)-6-[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione is CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H]2/C=C/C=C/C(=O)[C@H](C)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@](O)([C@H](C)O)[C@H]3O)[C@@H](C)/C=C\C(=O)O[C@H]2C)[C@@H]1OC.

What is the InChIKey of (3Z,5S,6S,7S,9R,11E,13E,15R,16S)-6-[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione?

The InChIKey is FTQGGOYDKNHNSS-IVNIOCPHSA-N. The full InChI is InChI=1S/C36H58O13/c1-19-14-15-28(39)47-23(5)26(18-45-34-32(44-9)31(43-8)29(40)24(6)48-34)12-10-11-13-27(38)20(2)16-21(3)30(19)49-35-33(41)36(42,25(7)37)17-22(4)46-35/h10-15,19-26,29-35,37,40-42H,16-18H2,1-9H3/b12-10+,13-11+,15-14-/t19-,20+,21-,22+,23-,24+,25-,26+,29+,30+,31+,32+,33-,34+,35-,36-/m0/s1.

What are the key properties of (3Z,5S,6S,7S,9R,11E,13E,15R,16S)-6-[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione?

(3Z,5S,6S,7S,9R,11E,13E,15R,16S)-6-[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione has a molecular weight of 698.85 g/mol, XLogP of 2.23, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5S,6S,7S,9R,11E,13E,15R,16S)-6-[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione is sourced from PubChem (CID 163069098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).