(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11,13-dimethoxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one

C26H51NO7 — CID 59957671

IUPAC(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11,13-dimethoxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one
SMILESCCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC)[C@H](C)[C@@H](OC)[C@](C)(O)C[C@H]1C
InChIInChI=1S/C26H51NO7/c1-11-13-27-15-16(3)22(28)26(8,31)20(12-2)34-24(29)19(6)21(32-9)18(5)23(33-10)25(7,30)14-17(27)4/h16-23,28,30-31H,11-15H2,1-10H3/t16-,17+,18-,19+,20+,21-,22+,23+,25+,26+/m0/s1
InChIKeyKBRBRLWEAZJBBW-STASKZMDSA-N
MW489.69 g/mol
LogP2.61
Rot. Bonds5

About (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11,13-dimethoxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one

(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11,13-dimethoxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one (PubChem CID 59957671) has the molecular formula C26H51NO7 and a molecular weight of 489.69 g/mol. Its IUPAC name is (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11,13-dimethoxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11,13-dimethoxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one
PubChem CID59957671
Molecular FormulaC26H51NO7
Molecular Weight489.69 g/mol
Exact Mass489.37
IUPAC Name(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11,13-dimethoxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one
SMILESCCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC)[C@H](C)[C@@H](OC)[C@](C)(O)C[C@H]1C
InChIInChI=1S/C26H51NO7/c1-11-13-27-15-16(3)22(28)26(8,31)20(12-2)34-24(29)19(6)21(32-9)18(5)23(33-10)25(7,30)14-17(27)4/h16-23,28,30-31H,11-15H2,1-10H3/t16-,17+,18-,19+,20+,21-,22+,23+,25+,26+/m0/s1
InChIKeyKBRBRLWEAZJBBW-STASKZMDSA-N
XLogP2.61
TPSA108.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.69
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11,13-dimethoxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one with MolForge

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Related Compounds

(2R,3S,4R,5S,8R,10R,11R,12R,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one
CID 131848295
(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-11-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one
CID 66554784
benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13R)-2-ethyl-3,4,10-trihydroxy-13-[[(3R,4R,8S)-4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-7-propyl-1-oxa-7-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate
CID 122629151
(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
(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-7-prop-2-enyl-1-oxa-7-azacyclopentadecan-15-one
CID 10462917
(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one
CID 73355848
(2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-[[2-(5-methyl-2-pyridinyl)ethylamino]methyl]oxan-2-yl]oxy-3,5,8,10,10,12,14-heptamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one
CID 85471201
(14R)-6-[(6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-methoxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione
CID 59965172
(3R,4S,5R,7R,9R,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-10-imino-4-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 89224780
(4S,5R,7R,9R,13S,14R)-14-ethyl-12,13-dihydroxy-4,7-dimethoxy-3,5,7,9,11,13-hexamethyl-10-propylimino-oxacyclotetradecan-2-one
CID 145467945
(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-13-[(2R,4R,5S,6R)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-4,10-dihydroxy-3-methoxy-3,5,7,8,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one
CID 73345298
(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,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 177487892

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11,13-dimethoxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one?
The IUPAC name of (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11,13-dimethoxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one (CID 59957671) is (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11,13-dimethoxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one.
What is the SMILES notation for (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11,13-dimethoxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one?
The canonical SMILES for (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11,13-dimethoxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one is CCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC)[C@H](C)[C@@H](OC)[C@](C)(O)C[C@H]1C.
What is the InChIKey of (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11,13-dimethoxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one?
The InChIKey is KBRBRLWEAZJBBW-STASKZMDSA-N. The full InChI is InChI=1S/C26H51NO7/c1-11-13-27-15-16(3)22(28)26(8,31)20(12-2)34-24(29)19(6)21(32-9)18(5)23(33-10)25(7,30)14-17(27)4/h16-23,28,30-31H,11-15H2,1-10H3/t16-,17+,18-,19+,20+,21-,22+,23+,25+,26+/m0/s1.
What are the key properties of (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11,13-dimethoxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one?
(2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11,13-dimethoxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one has a molecular weight of 489.69 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11,13-dimethoxy-3,5,8,10,12,14-hexamethyl-7-propyl-1-oxa-7-azacyclopentadecan-15-one is sourced from PubChem (CID 59957671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).