(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

C29H53NO10 — CID 153303535

IUPAC(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
SMILESCC1O[C@@H](O[C@H]2[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C(C)O)OC(=O)[C@@H]2C)CC(N(C)C)[C@@H]1O
InChIInChI=1S/C29H53NO10/c1-13-12-29(8,37)27(35)16(4)25(39-21-11-20(30(9)10)24(34)19(7)38-21)17(5)28(36)40-26(18(6)31)15(3)23(33)14(2)22(13)32/h13-21,23-27,31,33-35,37H,11-12H2,1-10H3/t13-,14+,15-,16+,17-,18?,19?,20?,21+,23-,24-,25+,26+,27-,29-/m1/s1
InChIKeyLIFKQQJZARHIFL-SLJCSIEUSA-N
MW575.74 g/mol
LogP0.72
Rot. Bonds4

About (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

(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 (PubChem CID 153303535) has the molecular formula C29H53NO10 and a molecular weight of 575.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153303535
Molecular FormulaC29H53NO10
Molecular Weight575.74 g/mol
Exact Mass575.37
IUPAC Name(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
SMILESCC1O[C@@H](O[C@H]2[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C(C)O)OC(=O)[C@@H]2C)CC(N(C)C)[C@@H]1O
InChIInChI=1S/C29H53NO10/c1-13-12-29(8,37)27(35)16(4)25(39-21-11-20(30(9)10)24(34)19(7)38-21)17(5)28(36)40-26(18(6)31)15(3)23(33)14(2)22(13)32/h13-21,23-27,31,33-35,37H,11-12H2,1-10H3/t13-,14+,15-,16+,17-,18?,19?,20?,21+,23-,24-,25+,26+,27-,29-/m1/s1
InChIKeyLIFKQQJZARHIFL-SLJCSIEUSA-N
XLogP0.72
TPSA166.22 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.74
LogP ≤ 50.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

(3R,5R,7S,9R,11R,12S,13R)-4-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-14-(1-hydroxyethyl)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 139522238
(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,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
6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-14-(1-methylsulfanylethyl)-oxacyclotetradecane-2,10-dione
CID 59966720
(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
(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
(2S,3R,6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-(1-hydroxyethyl)-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
CID 11700276
(3R,4S,5S,6R,7S,9R,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-(3-methylcyclobutyl)-oxacyclotetradecane-2,10-dione
CID 163000544
(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,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
(2S,3R,6R,7S,8S,9R,10S)-3-acetyl-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-(1-hydroxyethyl)-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
CID 159305629
(2R,3S,4R,5S,8R,10R,11R,12R,13S,14R)-13-[(2S,5S)-4-(dimethylamino)-5,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one
CID 157445582

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1O[C@@H](O[C@H]2[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C(C)O)OC(=O)[C@@H]2C)CC(N(C)C)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is LIFKQQJZARHIFL-SLJCSIEUSA-N. The full InChI is InChI=1S/C29H53NO10/c1-13-12-29(8,37)27(35)16(4)25(39-21-11-20(30(9)10)24(34)19(7)38-21)17(5)28(36)40-26(18(6)31)15(3)23(33)14(2)22(13)32/h13-21,23-27,31,33-35,37H,11-12H2,1-10H3/t13-,14+,15-,16+,17-,18?,19?,20?,21+,23-,24-,25+,26+,27-,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 575.74 g/mol, XLogP of 0.72, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153303535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).