4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-6-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

C35H63NO13 — CID 163042697

IUPAC4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-6-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESCCC1OC(=O)C(C)C(OC2CC(C)(O)C(O)C(C)O2)C(C)C(OC2OC(C)CC(NC)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O
InChIInChI=1S/C35H63NO13/c1-12-23-35(10,44)28(39)18(4)25(37)16(2)14-34(9,43)30(49-32-26(38)22(36-11)13-17(3)45-32)19(5)27(20(6)31(41)47-23)48-24-15-33(8,42)29(40)21(7)46-24/h16-24,26-30,32,36,38-40,42-44H,12-15H2,1-11H3
InChIKeyUXQKFKCDIQQUCJ-UHFFFAOYSA-N
MW705.88 g/mol
LogP0.79
Rot. Bonds6

About 4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-6-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-6-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 163042697) has the molecular formula C35H63NO13 and a molecular weight of 705.88 g/mol. Its IUPAC name is 4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-6-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-6-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
PubChem CID163042697
Molecular FormulaC35H63NO13
Molecular Weight705.88 g/mol
Exact Mass705.43
IUPAC Name4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-6-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESCCC1OC(=O)C(C)C(OC2CC(C)(O)C(O)C(C)O2)C(C)C(OC2OC(C)CC(NC)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O
InChIInChI=1S/C35H63NO13/c1-12-23-35(10,44)28(39)18(4)25(37)16(2)14-34(9,43)30(49-32-26(38)22(36-11)13-17(3)45-32)19(5)27(20(6)31(41)47-23)48-24-15-33(8,42)29(40)21(7)46-24/h16-24,26-30,32,36,38-40,42-44H,12-15H2,1-11H3
InChIKeyUXQKFKCDIQQUCJ-UHFFFAOYSA-N
XLogP0.79
TPSA213.70 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.88
LogP ≤ 50.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-6-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione with MolForge

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Related Compounds

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 158936713
(3R,4S,5S,6R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 10034134
(3R,4S,5S,6R,9R,11R,12R,13S,14R)-6-[(3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 91434318
(3R,4S,5S,6R,7R,9R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 66899541
(3R,5S,6R,7R,9R,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 134081643
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 124822555
(3R,4S,5S,6R,7R,9R,11R,12S,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 58594795
(3R,5S,7R,14R)-6-[(6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 90746906
(3R,4S,5R,6R,7R,9R,11R,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl((111C)methyl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 131885592
(3R,4S,5S,6R,7R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 90473776
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-4-sulfanyloxan-2-yl]oxy-11-[(3R,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 143101290
(3R,5S,6R,7R,9R,11R,12R,13S)-4-[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 177422833

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-6-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The IUPAC name of 4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-6-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 163042697) is 4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-6-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for 4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-6-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The canonical SMILES for 4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-6-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is CCC1OC(=O)C(C)C(OC2CC(C)(O)C(O)C(C)O2)C(C)C(OC2OC(C)CC(NC)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O.
What is the InChIKey of 4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-6-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The InChIKey is UXQKFKCDIQQUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H63NO13/c1-12-23-35(10,44)28(39)18(4)25(37)16(2)14-34(9,43)30(49-32-26(38)22(36-11)13-17(3)45-32)19(5)27(20(6)31(41)47-23)48-24-15-33(8,42)29(40)21(7)46-24/h16-24,26-30,32,36,38-40,42-44H,12-15H2,1-11H3.
What are the key properties of 4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-6-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-6-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 705.88 g/mol, XLogP of 0.79, 6 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-14-ethyl-7,12,13-trihydroxy-6-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 163042697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).