(3E,5R,6R,7S,9S,11E,13E,15S,16S)-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[[(4R,5S,6S,7R,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

C37H56O14 — CID 162954583

About (3E,5R,6R,7S,9S,11E,13E,15S,16S)-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[[(4R,5S,6S,7R,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

(3E,5R,6R,7S,9S,11E,13E,15S,16S)-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[[(4R,5S,6S,7R,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione (PubChem CID 162954583) has the molecular formula C37H56O14 and a molecular weight of 724.84 g/mol. Its IUPAC name is (3E,5R,6R,7S,9S,11E,13E,15S,16S)-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[[(4R,5S,6S,7R,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione.

Molecular Properties

• Compound Name: (3E,5R,6R,7S,9S,11E,13E,15S,16S)-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[[(4R,5S,6S,7R,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
• PubChem CID: 162954583
• Molecular Formula: C37H56O14
• Molecular Weight: 724.84 g/mol
• Exact Mass: 724.37
• IUPAC Name: (3E,5R,6R,7S,9S,11E,13E,15S,16S)-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[[(4R,5S,6S,7R,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
• SMILES: CO[C@@H]1[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@]4(OC(=O)O[C@@H]4C)[C@@H]3O)[C@H](C)/C=C/C(=O)O[C@H]2C)O[C@@H](C)[C@H](O)[C@@H]1OC
• InChI: InChI=1S/C37H56O14/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)50-35-33(41)37(17-22(4)46-35)25(7)49-36(42)51-37/h10-15,19-26,29-35,40-41H,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-,37-/m1/s1
• InChIKey: AAUZLHJDJNJJDM-KWYOWQGHSA-N
• XLogP: 3.41
• TPSA: 174.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.84
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3E,5R,6R,7S,9S,11E,13E,15S,16S)-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[[(4R,5S,6S,7R,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione?

The IUPAC name of (3E,5R,6R,7S,9S,11E,13E,15S,16S)-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[[(4R,5S,6S,7R,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione (CID 162954583) is (3E,5R,6R,7S,9S,11E,13E,15S,16S)-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[[(4R,5S,6S,7R,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione.

What is the SMILES notation for (3E,5R,6R,7S,9S,11E,13E,15S,16S)-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[[(4R,5S,6S,7R,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione?

The canonical SMILES for (3E,5R,6R,7S,9S,11E,13E,15S,16S)-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[[(4R,5S,6S,7R,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione is CO[C@@H]1[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@]4(OC(=O)O[C@@H]4C)[C@@H]3O)[C@H](C)/C=C/C(=O)O[C@H]2C)O[C@@H](C)[C@H](O)[C@@H]1OC.

What is the InChIKey of (3E,5R,6R,7S,9S,11E,13E,15S,16S)-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[[(4R,5S,6S,7R,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione?

The InChIKey is AAUZLHJDJNJJDM-KWYOWQGHSA-N. The full InChI is InChI=1S/C37H56O14/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)50-35-33(41)37(17-22(4)46-35)25(7)49-36(42)51-37/h10-15,19-26,29-35,40-41H,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-,37-/m1/s1.

What are the key properties of (3E,5R,6R,7S,9S,11E,13E,15S,16S)-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[[(4R,5S,6S,7R,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione?

(3E,5R,6R,7S,9S,11E,13E,15S,16S)-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[[(4R,5S,6S,7R,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione has a molecular weight of 724.84 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5R,6R,7S,9S,11E,13E,15S,16S)-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[[(4R,5S,6S,7R,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione is sourced from PubChem (CID 162954583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).