6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-13-(hydroxymethyl)-5,9-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

C39H67NO13 — CID 163054016

IUPAC6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-13-(hydroxymethyl)-5,9-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCCC1CC(C)C(=O)C=CC(CO)=CC(COC2OC(C)C(O)C(OC)C2OC)C(CC)OC(=O)CC(O)C(C)C1OC1OC(C)CC(N(C)C)C1O
InChIInChI=1S/C39H67NO13/c1-11-26-15-21(3)29(42)14-13-25(19-41)17-27(20-49-39-37(48-10)36(47-9)33(45)24(6)51-39)31(12-2)52-32(44)18-30(43)23(5)35(26)53-38-34(46)28(40(7)8)16-22(4)50-38/h13-14,17,21-24,26-28,30-31,33-39,41,43,45-46H,11-12,15-16,18-20H2,1-10H3
InChIKeyXJXPGBNGNQDPEU-UHFFFAOYSA-N
MW757.96 g/mol
LogP2.38
Rot. Bonds11

About 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-13-(hydroxymethyl)-5,9-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-13-(hydroxymethyl)-5,9-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 163054016) has the molecular formula C39H67NO13 and a molecular weight of 757.96 g/mol. Its IUPAC name is 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-13-(hydroxymethyl)-5,9-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

Compound Name6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-13-(hydroxymethyl)-5,9-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID163054016
Molecular FormulaC39H67NO13
Molecular Weight757.96 g/mol
Exact Mass757.46
IUPAC Name6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-13-(hydroxymethyl)-5,9-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCCC1CC(C)C(=O)C=CC(CO)=CC(COC2OC(C)C(O)C(OC)C2OC)C(CC)OC(=O)CC(O)C(C)C1OC1OC(C)CC(N(C)C)C1O
InChIInChI=1S/C39H67NO13/c1-11-26-15-21(3)29(42)14-13-25(19-41)17-27(20-49-39-37(48-10)36(47-9)33(45)24(6)51-39)31(12-2)52-32(44)18-30(43)23(5)35(26)53-38-34(46)28(40(7)8)16-22(4)50-38/h13-14,17,21-24,26-28,30-31,33-39,41,43,45-46H,11-12,15-16,18-20H2,1-10H3
InChIKeyXJXPGBNGNQDPEU-UHFFFAOYSA-N
XLogP2.38
TPSA182.91 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.96
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-13-(hydroxymethyl)-5,9-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione with MolForge

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Related Compounds

(4S,6S,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-7-(hydroxymethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 177469785
(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 13043661
(4R,5S,6S,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 177467576
(5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 10700786
2-[(4R,5S,7R,9R,11Z,13E,15R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]-N'-propan-2-ylethanimidamide
CID 177400291
(4R,5S,6S,7R,9R,15R,16R)-7-(2-azidoethyl)-6-[(2R,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,4S,5R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 123270086
(4S,6S,11E,13Z,15R)-6-[(2R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 16758178
(4R,5S,6S,7S,9R,15R,16R)-6-[(2R,3R,4S,5R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 131632583
(4R,5S,6S,7R,9R,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 6321340
(4R,5S,6S,7R,9R,11Z,13Z,15R,16S)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 24870796
(4R,5S,6S,7R,9R,11Z,13Z,15S,16R)-6-[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 162896710
(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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-13-(hydroxymethyl)-5,9-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The IUPAC name of 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-13-(hydroxymethyl)-5,9-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 163054016) is 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-13-(hydroxymethyl)-5,9-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.
What is the SMILES notation for 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-13-(hydroxymethyl)-5,9-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The canonical SMILES for 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-13-(hydroxymethyl)-5,9-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is CCC1CC(C)C(=O)C=CC(CO)=CC(COC2OC(C)C(O)C(OC)C2OC)C(CC)OC(=O)CC(O)C(C)C1OC1OC(C)CC(N(C)C)C1O.
What is the InChIKey of 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-13-(hydroxymethyl)-5,9-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is XJXPGBNGNQDPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H67NO13/c1-11-26-15-21(3)29(42)14-13-25(19-41)17-27(20-49-39-37(48-10)36(47-9)33(45)24(6)51-39)31(12-2)52-32(44)18-30(43)23(5)35(26)53-38-34(46)28(40(7)8)16-22(4)50-38/h13-14,17,21-24,26-28,30-31,33-39,41,43,45-46H,11-12,15-16,18-20H2,1-10H3.
What are the key properties of 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-13-(hydroxymethyl)-5,9-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-13-(hydroxymethyl)-5,9-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 757.96 g/mol, XLogP of 2.38, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-13-(hydroxymethyl)-5,9-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 163054016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).