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

C28H47NO9 — CID 163103822

IUPAC6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,15-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCCC1CC(C)C(=O)C=CC=CC(O)C(C)OC(=O)CC(O)C(OC)C1OC1OC(C)CC(N(C)C)C1O
InChIInChI=1S/C28H47NO9/c1-8-19-13-16(2)21(30)11-9-10-12-22(31)18(4)37-24(33)15-23(32)27(35-7)26(19)38-28-25(34)20(29(5)6)14-17(3)36-28/h9-12,16-20,22-23,25-28,31-32,34H,8,13-15H2,1-7H3
InChIKeyDGCBYSIFCIEQFW-UHFFFAOYSA-N
MW541.68 g/mol
LogP1.60
Rot. Bonds5

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

6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,15-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 163103822) has the molecular formula C28H47NO9 and a molecular weight of 541.68 g/mol. Its IUPAC name is 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,15-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

Compound Name6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,15-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID163103822
Molecular FormulaC28H47NO9
Molecular Weight541.68 g/mol
Exact Mass541.33
IUPAC Name6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,15-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCCC1CC(C)C(=O)C=CC=CC(O)C(C)OC(=O)CC(O)C(OC)C1OC1OC(C)CC(N(C)C)C1O
InChIInChI=1S/C28H47NO9/c1-8-19-13-16(2)21(30)11-9-10-12-22(31)18(4)37-24(33)15-23(32)27(35-7)26(19)38-28-25(34)20(29(5)6)14-17(3)36-28/h9-12,16-20,22-23,25-28,31-32,34H,8,13-15H2,1-7H3
InChIKeyDGCBYSIFCIEQFW-UHFFFAOYSA-N
XLogP1.60
TPSA134.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.68
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(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
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
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
(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
2-[(4R,5S,6S,7R,9R,11E,13E,16R)-6-[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
CID 10166312
(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
(9E)-4-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 20845996
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,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
(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
(3R,5R,6S,7S,9R,11E,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 5282036
2-[(14E)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetic acid
CID 6444169

Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,15-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The IUPAC name of 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,15-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 163103822) is 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,15-dihydroxy-5-methoxy-9,16-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-ethyl-4,15-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The canonical SMILES for 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,15-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is CCC1CC(C)C(=O)C=CC=CC(O)C(C)OC(=O)CC(O)C(OC)C1OC1OC(C)CC(N(C)C)C1O.
What is the InChIKey of 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,15-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is DGCBYSIFCIEQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO9/c1-8-19-13-16(2)21(30)11-9-10-12-22(31)18(4)37-24(33)15-23(32)27(35-7)26(19)38-28-25(34)20(29(5)6)14-17(3)36-28/h9-12,16-20,22-23,25-28,31-32,34H,8,13-15H2,1-7H3.
What are the key properties of 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,15-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,15-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 541.68 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-ethyl-4,15-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 163103822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).