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

C46H79NO17 — CID 163029936

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

(4R,5R,6S,7S,9S,11E,13E,15R,16R)-6-[(2S,3S,4S,5R,6S)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2S,3S,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-7-(2-hydroxyethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 163029936) has the molecular formula C46H79NO17 and a molecular weight of 918.13 g/mol. Its IUPAC name is (4R,5R,6S,7S,9S,11E,13E,15R,16R)-6-[(2S,3S,4S,5R,6S)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2S,3S,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-7-(2-hydroxyethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

• Compound Name: (4R,5R,6S,7S,9S,11E,13E,15R,16R)-6-[(2S,3S,4S,5R,6S)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2S,3S,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-7-(2-hydroxyethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
• PubChem CID: 163029936
• Molecular Formula: C46H79NO17
• Molecular Weight: 918.13 g/mol
• Exact Mass: 917.53
• IUPAC Name: (4R,5R,6S,7S,9S,11E,13E,15R,16R)-6-[(2S,3S,4S,5R,6S)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2S,3S,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-7-(2-hydroxyethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
• SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@H](O[C@H]3C[C@@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@H](CCO)C[C@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC
• InChI: InChI=1S/C46H79NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,18,24-30,32-33,35-45,48,50,52-55H,13,16-17,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30+,32+,33+,35-,36-,37-,38-,39+,40-,41+,42-,43+,44+,45-,46+/m0/s1
• InChIKey: QDAVFUSCCPXZTE-ZTRLHCICSA-N
• XLogP: 1.63
• TPSA: 241.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.13
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of (4R,5R,6S,7S,9S,11E,13E,15R,16R)-6-[(2S,3S,4S,5R,6S)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2S,3S,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-7-(2-hydroxyethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 163029936) is (4R,5R,6S,7S,9S,11E,13E,15R,16R)-6-[(2S,3S,4S,5R,6S)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2S,3S,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-7-(2-hydroxyethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

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

The canonical SMILES for (4R,5R,6S,7S,9S,11E,13E,15R,16R)-6-[(2S,3S,4S,5R,6S)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2S,3S,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-7-(2-hydroxyethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is CC[C@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@H](O[C@H]3C[C@@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@H](CCO)C[C@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC.

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

The InChIKey is QDAVFUSCCPXZTE-ZTRLHCICSA-N. The full InChI is InChI=1S/C46H79NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,18,24-30,32-33,35-45,48,50,52-55H,13,16-17,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30+,32+,33+,35-,36-,37-,38-,39+,40-,41+,42-,43+,44+,45-,46+/m0/s1.

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

(4R,5R,6S,7S,9S,11E,13E,15R,16R)-6-[(2S,3S,4S,5R,6S)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2S,3S,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-7-(2-hydroxyethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 918.13 g/mol, XLogP of 1.63, 13 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,6S,7S,9S,11E,13E,15R,16R)-6-[(2S,3S,4S,5R,6S)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2S,3S,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-7-(2-hydroxyethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 163029936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).