(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

C29H55NO10 — CID 71027698

IUPAC(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C29H55NO10/c1-11-20-29(8,37)24(34)16(4)21(31)14(2)13-28(7,36)25(17(5)22(32)18(6)26(35)39-20)40-27-23(33)19(30(9)10)12-15(3)38-27/h14-25,27,31-34,36-37H,11-13H2,1-10H3/t14-,15-,16+,17+,18-,19+,20-,21+,22+,23-,24-,25-,27+,28?,29-/m1/s1
InChIKeySOFQQJHDVFEJIQ-YRLZLTBQSA-N
MW577.76 g/mol
LogP0.65
Rot. Bonds4

About (3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (PubChem CID 71027698) has the molecular formula C29H55NO10 and a molecular weight of 577.76 g/mol. Its IUPAC name is (3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
PubChem CID71027698
Molecular FormulaC29H55NO10
Molecular Weight577.76 g/mol
Exact Mass577.38
IUPAC Name(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C29H55NO10/c1-11-20-29(8,37)24(34)16(4)21(31)14(2)13-28(7,36)25(17(5)22(32)18(6)26(35)39-20)40-27-23(33)19(30(9)10)12-15(3)38-27/h14-25,27,31-34,36-37H,11-13H2,1-10H3/t14-,15-,16+,17+,18-,19+,20-,21+,22+,23-,24-,25-,27+,28?,29-/m1/s1
InChIKeySOFQQJHDVFEJIQ-YRLZLTBQSA-N
XLogP0.65
TPSA169.38 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500577.76
LogP ≤ 50.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one with MolForge

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Related Compounds

(3R,4S,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 165358872
11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 175690854
(3S,4S,5S,8R,10S,11R,13S)-11-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 117065597
(3R,4S,5S,6R,7S,9R,10R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,10,12,13-tetrahydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 159019791
(3R,5S,6R,7R,9R,10S,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,10,12,13-tetrahydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 177443663
cis-(3R,11S)-11-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 70858376
(2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 90836055
(2S,3R,4R,10S,11S,13R)-6-(3-aminopropyl)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 70858366
(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-(dimethylamino)-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-oxacyclotetradecan-2-one
CID 14734479
(2R,4R,5R,6S,7S,8R,11R,12R,13R,19S)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4,7,12-trihydroxy-2,4,6,8,12,19-hexamethyl-16-methylidene-10,14-dioxa-1-azabicyclo[11.4.2]nonadecan-9-one
CID 24988386
(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-10-amino-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-oxacyclotetradecan-2-one
CID 12941615
(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecan-2-one
CID 167376476

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?
The IUPAC name of (3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (CID 71027698) is (3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.
What is the SMILES notation for (3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?
The canonical SMILES for (3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?
The InChIKey is SOFQQJHDVFEJIQ-YRLZLTBQSA-N. The full InChI is InChI=1S/C29H55NO10/c1-11-20-29(8,37)24(34)16(4)21(31)14(2)13-28(7,36)25(17(5)22(32)18(6)26(35)39-20)40-27-23(33)19(30(9)10)12-15(3)38-27/h14-25,27,31-34,36-37H,11-13H2,1-10H3/t14-,15-,16+,17+,18-,19+,20-,21+,22+,23-,24-,25-,27+,28?,29-/m1/s1.
What are the key properties of (3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?
(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one has a molecular weight of 577.76 g/mol, XLogP of 0.65, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 71027698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).