(2R,8R,10R,12R,13S)-2-ethyl-3,4,10-trihydroxy-13-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one

C28H53NO9 — CID 134365426

IUPAC(2R,8R,10R,12R,13S)-2-ethyl-3,4,10-trihydroxy-13-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)C(C)[C@@H](OC2C[C@@](C)(OC)C(O)[C@H](C)O2)[C@H](C)C[C@](C)(O)C[C@@H](C)CNC(C)C(O)C1O
InChIInChI=1S/C28H53NO9/c1-10-20-23(31)22(30)18(5)29-14-15(2)11-27(7,34)12-16(3)24(17(4)26(33)37-20)38-21-13-28(8,35-9)25(32)19(6)36-21/h15-25,29-32,34H,10-14H2,1-9H3/t15-,16-,17?,18?,19+,20-,21?,22?,23?,24+,25?,27-,28-/m1/s1
InChIKeyGNWKZSBLEDKIBJ-KRKABVKFSA-N
MW547.73 g/mol
LogP1.75
Rot. Bonds4

About (2R,8R,10R,12R,13S)-2-ethyl-3,4,10-trihydroxy-13-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,8R,10R,12R,13S)-2-ethyl-3,4,10-trihydroxy-13-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 134365426) has the molecular formula C28H53NO9 and a molecular weight of 547.73 g/mol. Its IUPAC name is (2R,8R,10R,12R,13S)-2-ethyl-3,4,10-trihydroxy-13-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(2R,8R,10R,12R,13S)-2-ethyl-3,4,10-trihydroxy-13-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
PubChem CID134365426
Molecular FormulaC28H53NO9
Molecular Weight547.73 g/mol
Exact Mass547.37
IUPAC Name(2R,8R,10R,12R,13S)-2-ethyl-3,4,10-trihydroxy-13-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)C(C)[C@@H](OC2C[C@@](C)(OC)C(O)[C@H](C)O2)[C@H](C)C[C@](C)(O)C[C@@H](C)CNC(C)C(O)C1O
InChIInChI=1S/C28H53NO9/c1-10-20-23(31)22(30)18(5)29-14-15(2)11-27(7,34)12-16(3)24(17(4)26(33)37-20)38-21-13-28(8,35-9)25(32)19(6)36-21/h15-25,29-32,34H,10-14H2,1-9H3/t15-,16-,17?,18?,19+,20-,21?,22?,23?,24+,25?,27-,28-/m1/s1
InChIKeyGNWKZSBLEDKIBJ-KRKABVKFSA-N
XLogP1.75
TPSA146.94 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.73
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2R,8R,10R,12R,13S)-2-ethyl-3,4,10-trihydroxy-13-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one with MolForge

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Related Compounds

(2R,3S,4R,5R,8R,10R,12R,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 59741774
2-ethyl-2,3,4,10-tetrahydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 154606143
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 124835970
(2S,3S,4S,5R,8S,10R,11S,12S,13R,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 124762130
(2R,3S,4R,5R,8R,10R,12S,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 171114715
(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
(3R,4S,5S,6R,7R,9R,11R,13R,14R)-14-ethyl-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 11343113
11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,3,5,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 23519322
but-2-yne;ethane;(3R,4S,5R,7R,9R,10E,14R)-14-ethyl-7,12-dihydroxy-10-methoxyimino-4-[(2S,4R,5S)-4-methoxy-4,5,6-trimethyloxan-2-yl]oxy-3,5,7,9,11,13,13-heptamethyl-oxacyclotetradecan-2-one
CID 145467573
(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
(3R,4S,5S,6R,7R,9R,10S,11S,12R,13R,14R)-14-ethyl-7,10,12-trihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4-[[(2R)-2-hydroxypropyl]amino]-6-methyloxan-2-yl]oxy-4-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 46946858
(2R,8R,10R,11R,12S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 142182626

Frequently Asked Questions

What is the IUPAC name of (2R,8R,10R,12R,13S)-2-ethyl-3,4,10-trihydroxy-13-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one?
The IUPAC name of (2R,8R,10R,12R,13S)-2-ethyl-3,4,10-trihydroxy-13-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 134365426) is (2R,8R,10R,12R,13S)-2-ethyl-3,4,10-trihydroxy-13-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one.
What is the SMILES notation for (2R,8R,10R,12R,13S)-2-ethyl-3,4,10-trihydroxy-13-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one?
The canonical SMILES for (2R,8R,10R,12R,13S)-2-ethyl-3,4,10-trihydroxy-13-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)C(C)[C@@H](OC2C[C@@](C)(OC)C(O)[C@H](C)O2)[C@H](C)C[C@](C)(O)C[C@@H](C)CNC(C)C(O)C1O.
What is the InChIKey of (2R,8R,10R,12R,13S)-2-ethyl-3,4,10-trihydroxy-13-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one?
The InChIKey is GNWKZSBLEDKIBJ-KRKABVKFSA-N. The full InChI is InChI=1S/C28H53NO9/c1-10-20-23(31)22(30)18(5)29-14-15(2)11-27(7,34)12-16(3)24(17(4)26(33)37-20)38-21-13-28(8,35-9)25(32)19(6)36-21/h15-25,29-32,34H,10-14H2,1-9H3/t15-,16-,17?,18?,19+,20-,21?,22?,23?,24+,25?,27-,28-/m1/s1.
What are the key properties of (2R,8R,10R,12R,13S)-2-ethyl-3,4,10-trihydroxy-13-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one?
(2R,8R,10R,12R,13S)-2-ethyl-3,4,10-trihydroxy-13-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 547.73 g/mol, XLogP of 1.75, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R,10R,12R,13S)-2-ethyl-3,4,10-trihydroxy-13-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 134365426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).