[(1S,5R,13R,14S)-14-acetamido-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] acetate

C21H25NO4 — CID 130178188

IUPAC[(1S,5R,13R,14S)-14-acetamido-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] acetate
SMILESCC(=O)N[C@H]1CCC2[C@@H]3CCC[C@@]24c2c(ccc(OC(C)=O)c2O[C@@H]14)C3
InChIInChI=1S/C21H25NO4/c1-11(23)22-16-7-6-15-13-4-3-9-21(15)18-14(10-13)5-8-17(25-12(2)24)19(18)26-20(16)21/h5,8,13,15-16,20H,3-4,6-7,9-10H2,1-2H3,(H,22,23)/t13-,15?,16+,20+,21+/m1/s1
InChIKeyYTTDNYPXHGSESY-HJLBYNEZSA-N
MW355.43 g/mol
LogP2.88
Rot. Bonds2

About [(1S,5R,13R,14S)-14-acetamido-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] acetate

[(1S,5R,13R,14S)-14-acetamido-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] acetate (PubChem CID 130178188) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [(1S,5R,13R,14S)-14-acetamido-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] acetate.

Molecular Properties

Compound Name[(1S,5R,13R,14S)-14-acetamido-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] acetate
PubChem CID130178188
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[(1S,5R,13R,14S)-14-acetamido-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] acetate
SMILESCC(=O)N[C@H]1CCC2[C@@H]3CCC[C@@]24c2c(ccc(OC(C)=O)c2O[C@@H]14)C3
InChIInChI=1S/C21H25NO4/c1-11(23)22-16-7-6-15-13-4-3-9-21(15)18-14(10-13)5-8-17(25-12(2)24)19(18)26-20(16)21/h5,8,13,15-16,20H,3-4,6-7,9-10H2,1-2H3,(H,22,23)/t13-,15?,16+,20+,21+/m1/s1
InChIKeyYTTDNYPXHGSESY-HJLBYNEZSA-N
XLogP2.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1S,5R,13R,14S)-14-acetamido-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] acetate with MolForge

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Related Compounds

[(1S,5R,13R,17S)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-acetyloxybenzoate
CID 126575068
[10-(2-acetyloxybenzoyl)oxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 2-acetyloxybenzoate
CID 146335587
N-[(7S,7aR)-9-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
CID 71175479
(7-acetamido-3,11-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) acetate
CID 123544213
(5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
CID 134301591
ethyl 3-[[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate
CID 15382089
cyclopropanecarboxamide;(13R,15R)-10,14-dimethoxy-15-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-15-carbaldehyde;ethene
CID 144507582
(3-acetyl-9-acetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate
CID 71776165
[(4R,4aR,7S,7aR,12bS)-3-acetyl-9-acetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 46783592
(7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen carbonate
CID 58571244
[(4R,7S,12bS)-7-hydroxy-3-(113C)methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 118245125
[(4R,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-(10-phenyldecan-5-ylamino)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57000723

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,13R,14S)-14-acetamido-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] acetate?
The IUPAC name of [(1S,5R,13R,14S)-14-acetamido-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] acetate (CID 130178188) is [(1S,5R,13R,14S)-14-acetamido-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] acetate.
What is the SMILES notation for [(1S,5R,13R,14S)-14-acetamido-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] acetate?
The canonical SMILES for [(1S,5R,13R,14S)-14-acetamido-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] acetate is CC(=O)N[C@H]1CCC2[C@@H]3CCC[C@@]24c2c(ccc(OC(C)=O)c2O[C@@H]14)C3.
What is the InChIKey of [(1S,5R,13R,14S)-14-acetamido-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] acetate?
The InChIKey is YTTDNYPXHGSESY-HJLBYNEZSA-N. The full InChI is InChI=1S/C21H25NO4/c1-11(23)22-16-7-6-15-13-4-3-9-21(15)18-14(10-13)5-8-17(25-12(2)24)19(18)26-20(16)21/h5,8,13,15-16,20H,3-4,6-7,9-10H2,1-2H3,(H,22,23)/t13-,15?,16+,20+,21+/m1/s1.
What are the key properties of [(1S,5R,13R,14S)-14-acetamido-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] acetate?
[(1S,5R,13R,14S)-14-acetamido-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] acetate has a molecular weight of 355.43 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,13R,14S)-14-acetamido-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] acetate is sourced from PubChem (CID 130178188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).