(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C27H32N2O6 — CID 123773856

IUPAC(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESC[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)CC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4o3)CN2C1=O
InChIInChI=1S/C27H32N2O6/c1-17-9-5-3-2-4-6-10-18-14-27(18,25(32)33)15-22(30)21-13-19(16-29(21)24(17)31)34-26-28-20-11-7-8-12-23(20)35-26/h6-8,10-12,17-19,21H,2-5,9,13-16H2,1H3,(H,32,33)/b10-6-/t17-,18+,19+,21-,27+/m0/s1
InChIKeyRVJNTFCPZAOSDA-HJQZOOQNSA-N
MW480.56 g/mol
LogP4.38
Rot. Bonds3

About (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 123773856) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID123773856
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESC[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)CC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4o3)CN2C1=O
InChIInChI=1S/C27H32N2O6/c1-17-9-5-3-2-4-6-10-18-14-27(18,25(32)33)15-22(30)21-13-19(16-29(21)24(17)31)34-26-28-20-11-7-8-12-23(20)35-26/h6-8,10-12,17-19,21H,2-5,9,13-16H2,1H3,(H,32,33)/b10-6-/t17-,18+,19+,21-,27+/m0/s1
InChIKeyRVJNTFCPZAOSDA-HJQZOOQNSA-N
XLogP4.38
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid with MolForge

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Related Compounds

(1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzoxazol-2-yl)oxy]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 123723132
(1S,4R,6S,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 123470512
(1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-benzyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58176848
(1S,4R,6R,7Z,14R,18R)-18-(1,3-benzoxazol-2-yloxy)-14-[(3-fluorophenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58176541
(1S,4R,6R,7Z,14S,18R)-18-(1-tert-butylbenzimidazol-2-yl)oxy-N-(dimethylsulfamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58213078
(1S,4R,6S,14S,18R)-14-anilino-18-(1,3-benzoxazol-2-yloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91142268
(1S,4R,6S,7Z,14R,18R)-18-(1,3-benzothiazol-2-yloxy)-14-[(4-chlorophenyl)methyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 123253885
(1S,4R,6R,7Z,14R,18R)-18-[(6-chloro-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-14-(2-phenylethyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 58177166
(1S,4R,6S,7Z,14R,18R)-18-isoquinolin-1-yloxy-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 160731382
(1S,4R,6R,7Z,14S,18R)-N-[3-(benzylamino)-3-oxopropyl]-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58176990
(1S,4R,6R,7Z,14R,18R)-14-benzyl-18-[(6-bromo-1,3-benzothiazol-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 58176706
(1S,4R,6S,7Z,14R,18R)-14-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 123871200

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 123773856) is (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)CC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4o3)CN2C1=O.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is RVJNTFCPZAOSDA-HJQZOOQNSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-17-9-5-3-2-4-6-10-18-14-27(18,25(32)33)15-22(30)21-13-19(16-29(21)24(17)31)34-26-28-20-11-7-8-12-23(20)35-26/h6-8,10-12,17-19,21H,2-5,9,13-16H2,1H3,(H,32,33)/b10-6-/t17-,18+,19+,21-,27+/m0/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 480.56 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 123773856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).