(11E,13E)-6-[(2S,3R,4S,6R)-4-acetyl-3,4-dihydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,10-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one

C28H46O10 — CID 6436287

IUPAC(11E,13E)-6-[(2S,3R,4S,6R)-4-acetyl-3,4-dihydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,10-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one
SMILESCCC1CC(C)C(O)/C=C/C=C/CC(C)OC(=O)CC(O)C(OC)C1O[C@@H]1O[C@H](C)C[C@@](O)(C(C)=O)[C@H]1O
InChIInChI=1S/C28H46O10/c1-7-20-13-16(2)21(30)12-10-8-9-11-17(3)36-23(32)14-22(31)25(35-6)24(20)38-27-26(33)28(34,19(5)29)15-18(4)37-27/h8-10,12,16-18,20-22,24-27,30-31,33-34H,7,11,13-15H2,1-6H3/b9-8+,12-10+/t16?,17?,18-,20?,21?,22?,24?,25?,26+,27+,28-/m1/s1
InChIKeyIZFPDEQYDFAJRK-IVPFDPHOSA-N
MW542.67 g/mol
LogP1.81
Rot. Bonds5

About (11E,13E)-6-[(2S,3R,4S,6R)-4-acetyl-3,4-dihydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,10-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one

(11E,13E)-6-[(2S,3R,4S,6R)-4-acetyl-3,4-dihydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,10-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one (PubChem CID 6436287) has the molecular formula C28H46O10 and a molecular weight of 542.67 g/mol. Its IUPAC name is (11E,13E)-6-[(2S,3R,4S,6R)-4-acetyl-3,4-dihydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,10-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one.

Molecular Properties

Compound Name(11E,13E)-6-[(2S,3R,4S,6R)-4-acetyl-3,4-dihydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,10-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one
PubChem CID6436287
Molecular FormulaC28H46O10
Molecular Weight542.67 g/mol
Exact Mass542.31
IUPAC Name(11E,13E)-6-[(2S,3R,4S,6R)-4-acetyl-3,4-dihydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,10-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one
SMILESCCC1CC(C)C(O)/C=C/C=C/CC(C)OC(=O)CC(O)C(OC)C1O[C@@H]1O[C@H](C)C[C@@](O)(C(C)=O)[C@H]1O
InChIInChI=1S/C28H46O10/c1-7-20-13-16(2)21(30)12-10-8-9-11-17(3)36-23(32)14-22(31)25(35-6)24(20)38-27-26(33)28(34,19(5)29)15-18(4)37-27/h8-10,12,16-18,20-22,24-27,30-31,33-34H,7,11,13-15H2,1-6H3/b9-8+,12-10+/t16?,17?,18-,20?,21?,22?,24?,25?,26+,27+,28-/m1/s1
InChIKeyIZFPDEQYDFAJRK-IVPFDPHOSA-N
XLogP1.81
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (11E,13E)-6-[(2S,3R,4S,6R)-4-acetyl-3,4-dihydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,10-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11E,13E)-6-[(2S,3R,4S,6R)-4-acetyl-3,4-dihydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,10-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one?
The IUPAC name of (11E,13E)-6-[(2S,3R,4S,6R)-4-acetyl-3,4-dihydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,10-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one (CID 6436287) is (11E,13E)-6-[(2S,3R,4S,6R)-4-acetyl-3,4-dihydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,10-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one.
What is the SMILES notation for (11E,13E)-6-[(2S,3R,4S,6R)-4-acetyl-3,4-dihydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,10-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one?
The canonical SMILES for (11E,13E)-6-[(2S,3R,4S,6R)-4-acetyl-3,4-dihydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,10-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one is CCC1CC(C)C(O)/C=C/C=C/CC(C)OC(=O)CC(O)C(OC)C1O[C@@H]1O[C@H](C)C[C@@](O)(C(C)=O)[C@H]1O.
What is the InChIKey of (11E,13E)-6-[(2S,3R,4S,6R)-4-acetyl-3,4-dihydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,10-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one?
The InChIKey is IZFPDEQYDFAJRK-IVPFDPHOSA-N. The full InChI is InChI=1S/C28H46O10/c1-7-20-13-16(2)21(30)12-10-8-9-11-17(3)36-23(32)14-22(31)25(35-6)24(20)38-27-26(33)28(34,19(5)29)15-18(4)37-27/h8-10,12,16-18,20-22,24-27,30-31,33-34H,7,11,13-15H2,1-6H3/b9-8+,12-10+/t16?,17?,18-,20?,21?,22?,24?,25?,26+,27+,28-/m1/s1.
What are the key properties of (11E,13E)-6-[(2S,3R,4S,6R)-4-acetyl-3,4-dihydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,10-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one?
(11E,13E)-6-[(2S,3R,4S,6R)-4-acetyl-3,4-dihydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,10-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one has a molecular weight of 542.67 g/mol, XLogP of 1.81, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (11E,13E)-6-[(2S,3R,4S,6R)-4-acetyl-3,4-dihydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,10-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one is sourced from PubChem (CID 6436287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).