(1S,2R,5R,6S,7R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13,15-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione

C24H41NO7 — CID 145284299

IUPAC(1S,2R,5R,6S,7R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13,15-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)C[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C)C(=O)O[C@]12C
InChIInChI=1S/C24H41NO7/c1-10-17-24(7)20(25(8)22(29)32-24)15(4)18(26)13(2)11-23(6,30-9)12-14(3)19(27)16(5)21(28)31-17/h13-17,19-20,27H,10-12H2,1-9H3/t13-,14-,15+,16-,17-,19+,20-,23+,24-/m1/s1
InChIKeyKWAJXBHYDFRUHT-CWYFBQDNSA-N
MW455.59 g/mol
LogP3.19
Rot. Bonds2

About (1S,2R,5R,6S,7R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13,15-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione

(1S,2R,5R,6S,7R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13,15-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 145284299) has the molecular formula C24H41NO7 and a molecular weight of 455.59 g/mol. Its IUPAC name is (1S,2R,5R,6S,7R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13,15-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione.

Molecular Properties

Compound Name(1S,2R,5R,6S,7R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13,15-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
PubChem CID145284299
Molecular FormulaC24H41NO7
Molecular Weight455.59 g/mol
Exact Mass455.29
IUPAC Name(1S,2R,5R,6S,7R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13,15-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)C[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C)C(=O)O[C@]12C
InChIInChI=1S/C24H41NO7/c1-10-17-24(7)20(25(8)22(29)32-24)15(4)18(26)13(2)11-23(6,30-9)12-14(3)19(27)16(5)21(28)31-17/h13-17,19-20,27H,10-12H2,1-9H3/t13-,14-,15+,16-,17-,19+,20-,23+,24-/m1/s1
InChIKeyKWAJXBHYDFRUHT-CWYFBQDNSA-N
XLogP3.19
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,2R,5R,6S,7R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13,15-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione with MolForge

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Related Compounds

(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 57885166
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-1,5,7,9,11,13,15-heptamethyl-8,9-di(propan-2-yloxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 59435752
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13,15-octamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 59435790
(1S,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 90378427
(1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 118370196
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-1-hydroxy-2-methoxycarbonyl-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 22848267
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-2-ethoxycarbonyl-1-hydroxypentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 22848269
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 22848287
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3,6-dihydroxy-1-methoxy-1-oxohexan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 54264980
(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-8-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 57885149
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,9,11,13,15-heptamethyl-8,9-di(propan-2-yloxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 59435769
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,8,9,11,13,15-octamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 59435772

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13,15-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?
The IUPAC name of (1S,2R,5R,6S,7R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13,15-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 145284299) is (1S,2R,5R,6S,7R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13,15-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione.
What is the SMILES notation for (1S,2R,5R,6S,7R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13,15-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?
The canonical SMILES for (1S,2R,5R,6S,7R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13,15-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)C[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C)C(=O)O[C@]12C.
What is the InChIKey of (1S,2R,5R,6S,7R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13,15-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?
The InChIKey is KWAJXBHYDFRUHT-CWYFBQDNSA-N. The full InChI is InChI=1S/C24H41NO7/c1-10-17-24(7)20(25(8)22(29)32-24)15(4)18(26)13(2)11-23(6,30-9)12-14(3)19(27)16(5)21(28)31-17/h13-17,19-20,27H,10-12H2,1-9H3/t13-,14-,15+,16-,17-,19+,20-,23+,24-/m1/s1.
What are the key properties of (1S,2R,5R,6S,7R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13,15-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?
(1S,2R,5R,6S,7R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13,15-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione has a molecular weight of 455.59 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13,15-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 145284299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).