C37H55NO10 — CID 72799876

IUPAC—
SMILESCCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2OC(=O)c2ccccc2)C(C)(OC)CC(C)C(=O)C(C)=CC1(C)O
InChIInChI=1S/C37H55NO10/c1-12-28-36(7,43)19-21(2)29(39)22(3)20-37(8,44-11)32(24(5)30(40)25(6)33(41)46-28)48-35-31(27(38(9)10)18-23(4)45-35)47-34(42)26-16-14-13-15-17-26/h13-17,19,22-25,27-28,31-32,35,43H,12,18,20H2,1-11H3
InChIKeyZHLSXNLCQSCHHR-UHFFFAOYSA-N
MW673.84 g/mol
LogP4.54
Rot. Bonds7

About

(PubChem CID 72799876) has the molecular formula C37H55NO10 and a molecular weight of 673.84 g/mol.

Molecular Properties

Compound Name
PubChem CID72799876
Molecular FormulaC37H55NO10
Molecular Weight673.84 g/mol
Exact Mass673.38
IUPAC Name—
SMILESCCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2OC(=O)c2ccccc2)C(C)(OC)CC(C)C(=O)C(C)=CC1(C)O
InChIInChI=1S/C37H55NO10/c1-12-28-36(7,43)19-21(2)29(39)22(3)20-37(8,44-11)32(24(5)30(40)25(6)33(41)46-28)48-35-31(27(38(9)10)18-23(4)45-35)47-34(42)26-16-14-13-15-17-26/h13-17,19,22-25,27-28,31-32,35,43H,12,18,20H2,1-11H3
InChIKeyZHLSXNLCQSCHHR-UHFFFAOYSA-N
XLogP4.54
TPSA137.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.84
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,9R,11E,13S,14R)-14-ethyl-13-formyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate
CID 59657338
[(3R,4S,6R)-2-[[(3R,5R,6R,7S,9R,13S,14R)-13,14-diethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
CID 90881632
[(3R)-2-[[(6R,7S,9R,11E,13S)-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
CID 142961867
[(2S,3R,4S,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] benzoate
CID 11377454
[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,11E,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-2-[[(3R,5R,6R,7S,9R,11E,13S,14R)-13-benzyl-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
CID 158682231
[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-14-ethyl-7,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate
CID 59078516
[(2R,3R,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate
CID 91365530
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(6R,9R,11R,12R,13R,15R,16S,17S,18R)-6-ethyl-16,18-dihydroxy-13-methoxy-4,9,11,13,15,17-hexamethyl-8,10-dioxo-7-oxa-2,3-diazaspiro[4.13]octadec-1-en-12-yl]oxy]-6-methyloxan-3-yl] benzoate
CID 50905395
(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,4S,6R)-4-(dimethylamino)-2-[[(5R,6R,7S,9R,11S,12R,13S,14S)-14-ethyl-3,12,13-trihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] benzoate
CID 22726561
(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
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-4-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
CID 11657897

Frequently Asked Questions

What is the IUPAC name of ?
The IUPAC name of (CID 72799876) is not available.
What is the SMILES notation for ?
The canonical SMILES for is CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2OC(=O)c2ccccc2)C(C)(OC)CC(C)C(=O)C(C)=CC1(C)O.
What is the InChIKey of ?
The InChIKey is ZHLSXNLCQSCHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55NO10/c1-12-28-36(7,43)19-21(2)29(39)22(3)20-37(8,44-11)32(24(5)30(40)25(6)33(41)46-28)48-35-31(27(38(9)10)18-23(4)45-35)47-34(42)26-16-14-13-15-17-26/h13-17,19,22-25,27-28,31-32,35,43H,12,18,20H2,1-11H3.
What are the key properties of ?
has a molecular weight of 673.84 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for is sourced from PubChem (CID 72799876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).