(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

C29H53NO9 — CID 139522238

IUPAC(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
SMILESCC(O)C1OC(=O)[C@H](C)C(OC2CC(N(C)C)C(O)C(C)O2)[C@H](C)C[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C29H53NO9/c1-14-12-29(8,36)13-15(2)26(38-22-11-21(30(9)10)25(34)20(7)37-22)18(5)28(35)39-27(19(6)31)17(4)24(33)16(3)23(14)32/h14-22,24-27,31,33-34,36H,11-13H2,1-10H3/t14-,15-,16+,17-,18-,19?,20?,21?,22?,24-,25?,26?,27?,29-/m1/s1
InChIKeyONWXKNKHYHEBSS-XMTOJKGOSA-N
MW559.74 g/mol
LogP1.75
Rot. Bonds4

About (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

(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 (PubChem CID 139522238) has the molecular formula C29H53NO9 and a molecular weight of 559.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139522238
Molecular FormulaC29H53NO9
Molecular Weight559.74 g/mol
Exact Mass559.37
IUPAC Name(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
SMILESCC(O)C1OC(=O)[C@H](C)C(OC2CC(N(C)C)C(O)C(C)O2)[C@H](C)C[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C29H53NO9/c1-14-12-29(8,36)13-15(2)26(38-22-11-21(30(9)10)25(34)20(7)37-22)18(5)28(35)39-27(19(6)31)17(4)24(33)16(3)23(14)32/h14-22,24-27,31,33-34,36H,11-13H2,1-10H3/t14-,15-,16+,17-,18-,19?,20?,21?,22?,24-,25?,26?,27?,29-/m1/s1
InChIKeyONWXKNKHYHEBSS-XMTOJKGOSA-N
XLogP1.75
TPSA145.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.74
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
(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,7R,9Z,11R,12S)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 162926719
(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,4R,5S,7R,9Z,11S,12R)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 162965389
(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
(3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione
CID 57394883
(3R,4S,5S,7R,11S,12R)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-oxacyclododecane-2,8-dione
CID 25146682
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(O)C1OC(=O)[C@H](C)C(OC2CC(N(C)C)C(O)C(C)O2)[C@H](C)C[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C.
What is the InChIKey of (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?
The InChIKey is ONWXKNKHYHEBSS-XMTOJKGOSA-N. The full InChI is InChI=1S/C29H53NO9/c1-14-12-29(8,36)13-15(2)26(38-22-11-21(30(9)10)25(34)20(7)37-22)18(5)28(35)39-27(19(6)31)17(4)24(33)16(3)23(14)32/h14-22,24-27,31,33-34,36H,11-13H2,1-10H3/t14-,15-,16+,17-,18-,19?,20?,21?,22?,24-,25?,26?,27?,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 559.74 g/mol, XLogP of 1.75, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139522238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).