(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

C33H60N2O9 — CID 11399436

IUPAC(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
SMILESCC[C@H]1OC(=O)C(C)C(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)CN(C)[C@H](C)[C@@H](O/C=C/CO2)[C@]1(C)O
InChIInChI=1S/C33H60N2O9/c1-12-25-33(8,39)29-23(6)35(11)18-19(2)17-32(7,41-15-13-14-40-29)28(21(4)26(36)22(5)30(38)43-25)44-31-27(37)24(34(9)10)16-20(3)42-31/h13-14,19-29,31,36-37,39H,12,15-18H2,1-11H3/b14-13+/t19-,20-,21+,22?,23-,24+,25-,26?,27-,28-,29-,31+,32-,33-/m1/s1
InChIKeyGVAFXIBXEUUAOM-IJRFWREPSA-N
MW628.85 g/mol
LogP2.55
Rot. Bonds4

About (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

(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 (PubChem CID 11399436) has the molecular formula C33H60N2O9 and a molecular weight of 628.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11399436
Molecular FormulaC33H60N2O9
Molecular Weight628.85 g/mol
Exact Mass628.43
IUPAC Name(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
SMILESCC[C@H]1OC(=O)C(C)C(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)CN(C)[C@H](C)[C@@H](O/C=C/CO2)[C@]1(C)O
InChIInChI=1S/C33H60N2O9/c1-12-25-33(8,39)29-23(6)35(11)18-19(2)17-32(7,41-15-13-14-40-29)28(21(4)26(36)22(5)30(38)43-25)44-31-27(37)24(34(9)10)16-20(3)42-31/h13-14,19-29,31,36-37,39H,12,15-18H2,1-11H3/b14-13+/t19-,20-,21+,22?,23-,24+,25-,26?,27-,28-,29-,31+,32-,33-/m1/s1
InChIKeyGVAFXIBXEUUAOM-IJRFWREPSA-N
XLogP2.55
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.85
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

(1S,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,18,20-heptamethyl-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione
CID 23327609
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
(1S,2R,3R,8S,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,17,20-hexamethyl-18-(pyridin-2-ylmethyl)-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-en-5-one
CID 22489566
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
(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
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[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-azacyclopentadecan-15-one
CID 163197573
(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
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate
CID 56961958
(4S,5R,10R,11R,12S,14R,17R,18R,20Z)-11-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-4,8,10,12,14,16,17-heptamethyl-3,6,23-trioxa-1,16-diazatricyclo[10.6.5.04,18]tricos-20-ene-2,7,9-trione
CID 174067823
[(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-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl] pyridine-4-carboxylate
CID 177419974
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1OC(=O)C(C)C(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)CN(C)[C@H](C)[C@@H](O/C=C/CO2)[C@]1(C)O.
What is the InChIKey of (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?
The InChIKey is GVAFXIBXEUUAOM-IJRFWREPSA-N. The full InChI is InChI=1S/C33H60N2O9/c1-12-25-33(8,39)29-23(6)35(11)18-19(2)17-32(7,41-15-13-14-40-29)28(21(4)26(36)22(5)30(38)43-25)44-31-27(37)24(34(9)10)16-20(3)42-31/h13-14,19-29,31,36-37,39H,12,15-18H2,1-11H3/b14-13+/t19-,20-,21+,22?,23-,24+,25-,26?,27-,28-,29-,31+,32-,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 628.85 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11399436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).