[(2R,3R,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-5-yl]methyl acetate

C32H53NO11 — CID 53357731

IUPAC[(2R,3R,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-5-yl]methyl acetate
SMILESCC[C@H]1OC(=O)[C@H](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@](C)(OC)C[C@@H](C)C(=O)/C(COC(C)=O)=C/[C@@]1(C)O
InChIInChI=1S/C32H53NO11/c1-12-24-31(7,39)15-22(16-41-21(6)34)25(35)17(2)14-32(8,40-11)28(19(4)26(36)20(5)29(38)43-24)44-30-27(37)23(33(9)10)13-18(3)42-30/h15,17-20,23-24,27-28,30,37,39H,12-14,16H2,1-11H3/b22-15+/t17-,18-,19+,20-,23+,24-,27-,28-,30+,31-,32-/m1/s1
InChIKeyXWQICMLNABVXMF-PEYURDHKSA-N
MW627.77 g/mol
LogP2.22
Rot. Bonds7

About [(2R,3R,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-5-yl]methyl acetate

[(2R,3R,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-5-yl]methyl acetate (PubChem CID 53357731) has the molecular formula C32H53NO11 and a molecular weight of 627.77 g/mol. Its IUPAC name is [(2R,3R,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-5-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-5-yl]methyl acetate
PubChem CID53357731
Molecular FormulaC32H53NO11
Molecular Weight627.77 g/mol
Exact Mass627.36
IUPAC Name[(2R,3R,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-5-yl]methyl acetate
SMILESCC[C@H]1OC(=O)[C@H](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@](C)(OC)C[C@@H](C)C(=O)/C(COC(C)=O)=C/[C@@]1(C)O
InChIInChI=1S/C32H53NO11/c1-12-24-31(7,39)15-22(16-41-21(6)34)25(35)17(2)14-32(8,40-11)28(19(4)26(36)20(5)29(38)43-24)44-30-27(37)23(33(9)10)13-18(3)42-30/h15,17-20,23-24,27-28,30,37,39H,12-14,16H2,1-11H3/b22-15+/t17-,18-,19+,20-,23+,24-,27-,28-,30+,31-,32-/m1/s1
InChIKeyXWQICMLNABVXMF-PEYURDHKSA-N
XLogP2.22
TPSA158.13 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.77
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(2R,3R,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-5-yl]methyl acetate with MolForge

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Related Compounds

[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,13S,14R)-11,14-diethyl-4,13-dihydroxy-7-methoxy-3,5,7,9,13-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 70962008
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-acetyl-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 163584716
(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11578084
(3R,5R,6R,7R,9R,13S,14R)-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 90707454
(1R,2R,5R,7R,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-16-oxo-3,15,17-trioxa-16λ4-thiabicyclo[12.3.0]heptadecane-4,6,12-trione
CID 71625375
(1S,2R,5R,7R,8R,9S,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 58732290
[(2S,3R,4R,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] acetate
CID 134990487
CID 72799876
CID 72799876
(3R,5R,6R,7R,9R,11E,13S,14R)-6-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-13-hydroxy-14-(hydroxymethyl)-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 161198191
(3R,5R,6R,7S,9R,10E,11R,12R,13S,14S)-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-10-phenylmethoxyimino-oxacyclotetradecane-2,4-dione
CID 22871044
(3R,4S,5S,6R,7R,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,10-dione
CID 170793096
[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]urea
CID 10604490

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-5-yl]methyl acetate?
The IUPAC name of [(2R,3R,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-5-yl]methyl acetate (CID 53357731) is [(2R,3R,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-5-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-5-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-5-yl]methyl acetate is CC[C@H]1OC(=O)[C@H](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@](C)(OC)C[C@@H](C)C(=O)/C(COC(C)=O)=C/[C@@]1(C)O.
What is the InChIKey of [(2R,3R,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-5-yl]methyl acetate?
The InChIKey is XWQICMLNABVXMF-PEYURDHKSA-N. The full InChI is InChI=1S/C32H53NO11/c1-12-24-31(7,39)15-22(16-41-21(6)34)25(35)17(2)14-32(8,40-11)28(19(4)26(36)20(5)29(38)43-24)44-30-27(37)23(33(9)10)13-18(3)42-30/h15,17-20,23-24,27-28,30,37,39H,12-14,16H2,1-11H3/b22-15+/t17-,18-,19+,20-,23+,24-,27-,28-,30+,31-,32-/m1/s1.
What are the key properties of [(2R,3R,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-5-yl]methyl acetate?
[(2R,3R,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-5-yl]methyl acetate has a molecular weight of 627.77 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-5-yl]methyl acetate is sourced from PubChem (CID 53357731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).