(2R,5R,6S,7R,8R,11R,13S,14R,15S)-N-benzyl-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,15-hexamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecane-9-carboxamide

C37H61N3O9 — CID 11852663

IUPAC(2R,5R,6S,7R,8R,11R,13S,14R,15S)-N-benzyl-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,15-hexamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecane-9-carboxamide
SMILESCC[C@H]1OC(=O)[C@H](C)C2O[C@@](C)(C[C@@H](C)CN(C(=O)NCc3ccccc3)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C
InChIInChI=1S/C37H61N3O9/c1-11-28-37(8,45)31(42)25(6)40(35(44)38-19-26-15-13-12-14-16-26)20-21(2)18-36(7)32(23(4)30(49-36)24(5)33(43)47-28)48-34-29(41)27(39(9)10)17-22(3)46-34/h12-16,21-25,27-32,34,41-42,45H,11,17-20H2,1-10H3,(H,38,44)/t21-,22-,23+,24-,25-,27+,28-,29-,30?,31-,32-,34+,36+,37-/m1/s1
InChIKeyJAGFEDRNLIWFBO-ZFZAWNNCSA-N
MW691.91 g/mol
LogP3.30
Rot. Bonds6

About (2R,5R,6S,7R,8R,11R,13S,14R,15S)-N-benzyl-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,15-hexamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecane-9-carboxamide

(2R,5R,6S,7R,8R,11R,13S,14R,15S)-N-benzyl-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,15-hexamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecane-9-carboxamide (PubChem CID 11852663) has the molecular formula C37H61N3O9 and a molecular weight of 691.91 g/mol. Its IUPAC name is (2R,5R,6S,7R,8R,11R,13S,14R,15S)-N-benzyl-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,15-hexamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecane-9-carboxamide.

Molecular Properties

Compound Name(2R,5R,6S,7R,8R,11R,13S,14R,15S)-N-benzyl-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,15-hexamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecane-9-carboxamide
PubChem CID11852663
Molecular FormulaC37H61N3O9
Molecular Weight691.91 g/mol
Exact Mass691.44
IUPAC Name(2R,5R,6S,7R,8R,11R,13S,14R,15S)-N-benzyl-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,15-hexamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecane-9-carboxamide
SMILESCC[C@H]1OC(=O)[C@H](C)C2O[C@@](C)(C[C@@H](C)CN(C(=O)NCc3ccccc3)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C
InChIInChI=1S/C37H61N3O9/c1-11-28-37(8,45)31(42)25(6)40(35(44)38-19-26-15-13-12-14-16-26)20-21(2)18-36(7)32(23(4)30(49-36)24(5)33(43)47-28)48-34-29(41)27(39(9)10)17-22(3)46-34/h12-16,21-25,27-32,34,41-42,45H,11,17-20H2,1-10H3,(H,38,44)/t21-,22-,23+,24-,25-,27+,28-,29-,30?,31-,32-,34+,36+,37-/m1/s1
InChIKeyJAGFEDRNLIWFBO-ZFZAWNNCSA-N
XLogP3.30
TPSA150.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.91
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,5R,6S,7R,8R,11R,13S,14R,15S)-N-benzyl-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,15-hexamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecane-9-carboxamide with MolForge

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Related Compounds

(1S,2R,5R,6S,7R,8R,11R,13R,17S,18R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17-heptamethyl-1'-(2-phenylethyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one
CID 73345188
acetylene;(2R,5R,6S,7R,8R,11R,13R,14R,15S)-14-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,15-heptamethyl-4,16-dioxa-9-azabicyclo[11.2.1]hexadecan-3-one;(2R,3S,4R,5R,8R,10R,11R,12S,13Z)-11-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadec-13-en-15-one
CID 160689788
[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate
CID 45482364
1-benzyl-3-[2-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]ethyl]urea
CID 11513513
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
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-(12-phosphanyldodecanoyl)-1-oxa-6-azacyclopentadecan-15-one
CID 175030740
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-N,2-diethyl-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-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide
CID 52952061
(1R,2R,3R,8S,9R,10R,13E,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,17,19-heptamethyl-4,11,15-trioxa-17-azabicyclo[8.5.5]icos-13-en-5-one
CID 11399436
(1S,2R,3R,8S,9R,10R,16R,19R)-17-benzyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,19-hexamethyl-13-methylidene-4,11,15-trioxa-17-azabicyclo[8.5.5]icosan-5-one
CID 10439854
[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-benzylcarbamate
CID 11528039
(2R,3S,4R,5R,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-N-(1-naphthalen-1-ylethyl)-15-oxo-1-oxa-6-azacyclopentadecane-6-carboxamide
CID 59780225

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6S,7R,8R,11R,13S,14R,15S)-N-benzyl-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,15-hexamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecane-9-carboxamide?
The IUPAC name of (2R,5R,6S,7R,8R,11R,13S,14R,15S)-N-benzyl-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,15-hexamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecane-9-carboxamide (CID 11852663) is (2R,5R,6S,7R,8R,11R,13S,14R,15S)-N-benzyl-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,15-hexamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecane-9-carboxamide.
What is the SMILES notation for (2R,5R,6S,7R,8R,11R,13S,14R,15S)-N-benzyl-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,15-hexamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecane-9-carboxamide?
The canonical SMILES for (2R,5R,6S,7R,8R,11R,13S,14R,15S)-N-benzyl-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,15-hexamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecane-9-carboxamide is CC[C@H]1OC(=O)[C@H](C)C2O[C@@](C)(C[C@@H](C)CN(C(=O)NCc3ccccc3)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C.
What is the InChIKey of (2R,5R,6S,7R,8R,11R,13S,14R,15S)-N-benzyl-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,15-hexamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecane-9-carboxamide?
The InChIKey is JAGFEDRNLIWFBO-ZFZAWNNCSA-N. The full InChI is InChI=1S/C37H61N3O9/c1-11-28-37(8,45)31(42)25(6)40(35(44)38-19-26-15-13-12-14-16-26)20-21(2)18-36(7)32(23(4)30(49-36)24(5)33(43)47-28)48-34-29(41)27(39(9)10)17-22(3)46-34/h12-16,21-25,27-32,34,41-42,45H,11,17-20H2,1-10H3,(H,38,44)/t21-,22-,23+,24-,25-,27+,28-,29-,30?,31-,32-,34+,36+,37-/m1/s1.
What are the key properties of (2R,5R,6S,7R,8R,11R,13S,14R,15S)-N-benzyl-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,15-hexamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecane-9-carboxamide?
(2R,5R,6S,7R,8R,11R,13S,14R,15S)-N-benzyl-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,15-hexamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecane-9-carboxamide has a molecular weight of 691.91 g/mol, XLogP of 3.30, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6S,7R,8R,11R,13S,14R,15S)-N-benzyl-14-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6,7-dihydroxy-2,6,8,11,13,15-hexamethyl-3-oxo-4,16-dioxa-9-azabicyclo[11.2.1]hexadecane-9-carboxamide is sourced from PubChem (CID 11852663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).