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

C37H61NO12 — CID 12784330

IUPAC(3E,11E,13E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
SMILESCCC1OC(=O)/C=C/C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)CC(C)C(=O)/C=C/C=C/C1(O)COC1OC(C)C(O)C(OC)C1OC
InChIInChI=1S/C37H61NO12/c1-11-28-37(43,20-46-36-34(45-10)33(44-9)30(41)25(6)48-36)17-13-12-14-27(39)22(3)18-23(4)32(21(2)15-16-29(40)49-28)50-35-31(42)26(38(7)8)19-24(5)47-35/h12-17,21-26,28,30-36,41-43H,11,18-20H2,1-10H3/b14-12+,16-15+,17-13+
InChIKeyYZYNKVRRUWKKRX-HUYXDROESA-N
MW711.89 g/mol
LogP2.55
Rot. Bonds9

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

(3E,11E,13E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione (PubChem CID 12784330) has the molecular formula C37H61NO12 and a molecular weight of 711.89 g/mol. Its IUPAC name is (3E,11E,13E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione.

Molecular Properties

Compound Name(3E,11E,13E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
PubChem CID12784330
Molecular FormulaC37H61NO12
Molecular Weight711.89 g/mol
Exact Mass711.42
IUPAC Name(3E,11E,13E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
SMILESCCC1OC(=O)/C=C/C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)CC(C)C(=O)/C=C/C=C/C1(O)COC1OC(C)C(O)C(OC)C1OC
InChIInChI=1S/C37H61NO12/c1-11-28-37(43,20-46-36-34(45-10)33(44-9)30(41)25(6)48-36)17-13-12-14-27(39)22(3)18-23(4)32(21(2)15-16-29(40)49-28)50-35-31(42)26(38(7)8)19-24(5)47-35/h12-17,21-26,28,30-36,41-43H,11,18-20H2,1-10H3/b14-12+,16-15+,17-13+
InChIKeyYZYNKVRRUWKKRX-HUYXDROESA-N
XLogP2.55
TPSA162.68 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.89
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
CID 3056300
(3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
CID 162908356
(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
15-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
CID 162923442
(1S,2S,3R,6E,8S,9S,10S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
CID 163050900
(3E,5S,6R,7S,9S,11E,13E,15R,16S)-15-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-6-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
CID 162966028
(1S,2R,3R,6E,8S,9S,10S,12R,14E,16S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
CID 90657384
(2R,8S,10S,12R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
CID 171319169
(1S,2S,3R,6E,8S,9S,12R,14E,16R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
CID 162958320
(3E,5S,7S,9R,11E,13Z,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-(hydroxymethyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
CID 177431261
(2S)-2-acetamido-3-[[(1S,2S,3R,6E,8S,9S,10R,12R,15R,16S)-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2-[[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-6-en-15-yl]sulfanyl]propanoic acid
CID 163052315
(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

Frequently Asked Questions

What is the IUPAC name of (3E,11E,13E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione?
The IUPAC name of (3E,11E,13E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione (CID 12784330) is (3E,11E,13E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione.
What is the SMILES notation for (3E,11E,13E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione?
The canonical SMILES for (3E,11E,13E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione is CCC1OC(=O)/C=C/C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)CC(C)C(=O)/C=C/C=C/C1(O)COC1OC(C)C(O)C(OC)C1OC.
What is the InChIKey of (3E,11E,13E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione?
The InChIKey is YZYNKVRRUWKKRX-HUYXDROESA-N. The full InChI is InChI=1S/C37H61NO12/c1-11-28-37(43,20-46-36-34(45-10)33(44-9)30(41)25(6)48-36)17-13-12-14-27(39)22(3)18-23(4)32(21(2)15-16-29(40)49-28)50-35-31(42)26(38(7)8)19-24(5)47-35/h12-17,21-26,28,30-36,41-43H,11,18-20H2,1-10H3/b14-12+,16-15+,17-13+.
What are the key properties of (3E,11E,13E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione?
(3E,11E,13E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione has a molecular weight of 711.89 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,11E,13E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione is sourced from PubChem (CID 12784330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).