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

C28H50O10 — CID 162943502

IUPAC(3R,4S,5R,6S,7S,9R,11R,12S,13S,14S)-4-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESCC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H]1C
InChIInChI=1S/C28H50O10/c1-10-19-14(3)22(30)15(4)21(29)13(2)11-27(8,34)24(31)16(5)23(17(6)26(33)37-19)38-20-12-28(9,35)25(32)18(7)36-20/h13-20,22-25,30-32,34-35H,10-12H2,1-9H3/t13-,14-,15+,16+,17-,18-,19+,20+,22+,23+,24+,25-,27+,28+/m1/s1
InChIKeyWWWXDCNRNMZGEN-GOABBELVSA-N
MW546.70 g/mol
LogP1.57
Rot. Bonds3

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

(3R,4S,5R,6S,7S,9R,11R,12S,13S,14S)-4-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 162943502) has the molecular formula C28H50O10 and a molecular weight of 546.70 g/mol. Its IUPAC name is (3R,4S,5R,6S,7S,9R,11R,12S,13S,14S)-4-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5R,6S,7S,9R,11R,12S,13S,14S)-4-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
PubChem CID162943502
Molecular FormulaC28H50O10
Molecular Weight546.70 g/mol
Exact Mass546.34
IUPAC Name(3R,4S,5R,6S,7S,9R,11R,12S,13S,14S)-4-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESCC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H]1C
InChIInChI=1S/C28H50O10/c1-10-19-14(3)22(30)15(4)21(29)13(2)11-27(8,34)24(31)16(5)23(17(6)26(33)37-19)38-20-12-28(9,35)25(32)18(7)36-20/h13-20,22-25,30-32,34-35H,10-12H2,1-9H3/t13-,14-,15+,16+,17-,18-,19+,20+,22+,23+,24+,25-,27+,28+/m1/s1
InChIKeyWWWXDCNRNMZGEN-GOABBELVSA-N
XLogP1.57
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.70
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-4-[(2S,3S,4S,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
CID 10145150
(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-4-[(2R,5S)-4-[ethyl(methyl)amino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-6,7,12-trihydroxy-4-[(2R,5S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 159957171
(3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-4-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12-hydroxy-7-(methoxymethyl)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 11039906
(3R,4S,5R,7R,9R,11R,12R,13S,14R)-14-ethyl-6,7,12,13-tetrahydroxy-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 170456281
16-ethyl-4,6,7,14-tetrahydroxy-3,5,7,9,11,13,15-heptamethyl-oxacyclohexadecane-2,12-dione
CID 101197490
(3R,4S,5R,6R,7R,9R,11R,12S,13R,14S)-4-[(2R,5S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,7,12-trihydroxy-14-(1-hydroxyethyl)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 153303535
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
(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-13-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;(3R,4S,5R,6R,7R,9R,11S,12R,13R,14R)-4-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-6,7,10,12-tetrahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one;(2R,3R,4S,5R,8R,10R,11R,12R,13S,14R)-13-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,10,11-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,7,12-trihydroxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione;(3R,4S,5R,6R,7R,9R,11R,12S,13R)-4-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,7,12-trihydroxy-14-(1-hydroxyethyl)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 159041698
(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-7,12-dihydroxy-4-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 11297286
(3R,4S,5R,6R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-3,5,6,7,9,11,13-heptamethyl-4-[(2S,4S,5R,6S)-4,5,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
CID 145467526
6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7-hydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10,12-trione
CID 22962083
(2R,3R,4S,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecane-7,15-dione
CID 171380448

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6S,7S,9R,11R,12S,13S,14S)-4-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5R,6S,7S,9R,11R,12S,13S,14S)-4-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 162943502) is (3R,4S,5R,6S,7S,9R,11R,12S,13S,14S)-4-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5R,6S,7S,9R,11R,12S,13S,14S)-4-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5R,6S,7S,9R,11R,12S,13S,14S)-4-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H]1C.
What is the InChIKey of (3R,4S,5R,6S,7S,9R,11R,12S,13S,14S)-4-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The InChIKey is WWWXDCNRNMZGEN-GOABBELVSA-N. The full InChI is InChI=1S/C28H50O10/c1-10-19-14(3)22(30)15(4)21(29)13(2)11-27(8,34)24(31)16(5)23(17(6)26(33)37-19)38-20-12-28(9,35)25(32)18(7)36-20/h13-20,22-25,30-32,34-35H,10-12H2,1-9H3/t13-,14-,15+,16+,17-,18-,19+,20+,22+,23+,24+,25-,27+,28+/m1/s1.
What are the key properties of (3R,4S,5R,6S,7S,9R,11R,12S,13S,14S)-4-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
(3R,4S,5R,6S,7S,9R,11R,12S,13S,14S)-4-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 546.70 g/mol, XLogP of 1.57, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6S,7S,9R,11R,12S,13S,14S)-4-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 162943502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).