(3E,5S,6R,7R,9R,11E,13E,15R,16S)-6-[(2S,3S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-5,7,9-trimethyl-15-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

C35H57NO12 — CID 162845652

About (3E,5S,6R,7R,9R,11E,13E,15R,16S)-6-[(2S,3S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-5,7,9-trimethyl-15-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

(3E,5S,6R,7R,9R,11E,13E,15R,16S)-6-[(2S,3S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-5,7,9-trimethyl-15-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-3,11,13-triene-2,10-dione (PubChem CID 162845652) has the molecular formula C35H57NO12 and a molecular weight of 683.84 g/mol. Its IUPAC name is (3E,5S,6R,7R,9R,11E,13E,15R,16S)-6-[(2S,3S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-5,7,9-trimethyl-15-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-3,11,13-triene-2,10-dione.

Molecular Properties

• Compound Name: (3E,5S,6R,7R,9R,11E,13E,15R,16S)-6-[(2S,3S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-5,7,9-trimethyl-15-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
• PubChem CID: 162845652
• Molecular Formula: C35H57NO12
• Molecular Weight: 683.84 g/mol
• Exact Mass: 683.39
• IUPAC Name: (3E,5S,6R,7R,9R,11E,13E,15R,16S)-6-[(2S,3S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-5,7,9-trimethyl-15-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
• SMILES: CC[C@@H]1OC(=O)/C=C/[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@@]1(O)CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C35H57NO12/c1-9-26-35(43,18-44-33-31(42)30(41)28(39)23(6)46-33)15-11-10-12-25(37)20(3)16-21(4)32(19(2)13-14-27(38)47-26)48-34-29(40)24(36(7)8)17-22(5)45-34/h10-15,19-24,26,28-34,39-43H,9,16-18H2,1-8H3/b12-10+,14-13+,15-11+/t19-,20+,21+,22+,23-,24+,26-,28+,29-,30+,31-,32-,33+,34-,35+/m0/s1
• InChIKey: IOEAOHLFINUPGX-BRNVHDNMSA-N
• XLogP: 1.24
• TPSA: 184.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.84
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (3E,5S,6R,7R,9R,11E,13E,15R,16S)-6-[(2S,3S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-5,7,9-trimethyl-15-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-3,11,13-triene-2,10-dione (CID 162845652) is (3E,5S,6R,7R,9R,11E,13E,15R,16S)-6-[(2S,3S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-5,7,9-trimethyl-15-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-3,11,13-triene-2,10-dione.

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

The canonical SMILES for (3E,5S,6R,7R,9R,11E,13E,15R,16S)-6-[(2S,3S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-5,7,9-trimethyl-15-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-3,11,13-triene-2,10-dione is CC[C@@H]1OC(=O)/C=C/[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@@]1(O)CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.

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

The InChIKey is IOEAOHLFINUPGX-BRNVHDNMSA-N. The full InChI is InChI=1S/C35H57NO12/c1-9-26-35(43,18-44-33-31(42)30(41)28(39)23(6)46-33)15-11-10-12-25(37)20(3)16-21(4)32(19(2)13-14-27(38)47-26)48-34-29(40)24(36(7)8)17-22(5)45-34/h10-15,19-24,26,28-34,39-43H,9,16-18H2,1-8H3/b12-10+,14-13+,15-11+/t19-,20+,21+,22+,23-,24+,26-,28+,29-,30+,31-,32-,33+,34-,35+/m0/s1.

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

(3E,5S,6R,7R,9R,11E,13E,15R,16S)-6-[(2S,3S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-5,7,9-trimethyl-15-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-3,11,13-triene-2,10-dione has a molecular weight of 683.84 g/mol, XLogP of 1.24, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5S,6R,7R,9R,11E,13E,15R,16S)-6-[(2S,3S,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-5,7,9-trimethyl-15-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-1-oxacyclohexadeca-3,11,13-triene-2,10-dione is sourced from PubChem (CID 162845652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).