[(2S,3S,5R,8R)-5,9,9-trimethyl-19-oxo-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-18-yl]methyl acetate

C22H25NO5 — CID 163005203

IUPAC[(2S,3S,5R,8R)-5,9,9-trimethyl-19-oxo-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-18-yl]methyl acetate
SMILESCC(=O)OCn1c(=O)c2c(c3ccccc31)OC(C)(C)[C@@H]1CC[C@@]3(C)O[C@H]3[C@H]21
InChIInChI=1S/C22H25NO5/c1-12(24)26-11-23-15-8-6-5-7-13(15)18-17(20(23)25)16-14(21(2,3)27-18)9-10-22(4)19(16)28-22/h5-8,14,16,19H,9-11H2,1-4H3/t14-,16+,19+,22-/m1/s1
InChIKeyHUTWRNCECFUQMQ-LBDQODQWSA-N
MW383.44 g/mol
LogP3.34
Rot. Bonds2

About [(2S,3S,5R,8R)-5,9,9-trimethyl-19-oxo-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-18-yl]methyl acetate

[(2S,3S,5R,8R)-5,9,9-trimethyl-19-oxo-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-18-yl]methyl acetate (PubChem CID 163005203) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [(2S,3S,5R,8R)-5,9,9-trimethyl-19-oxo-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-18-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,5R,8R)-5,9,9-trimethyl-19-oxo-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-18-yl]methyl acetate
PubChem CID163005203
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[(2S,3S,5R,8R)-5,9,9-trimethyl-19-oxo-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-18-yl]methyl acetate
SMILESCC(=O)OCn1c(=O)c2c(c3ccccc31)OC(C)(C)[C@@H]1CC[C@@]3(C)O[C@H]3[C@H]21
InChIInChI=1S/C22H25NO5/c1-12(24)26-11-23-15-8-6-5-7-13(15)18-17(20(23)25)16-14(21(2,3)27-18)9-10-22(4)19(16)28-22/h5-8,14,16,19H,9-11H2,1-4H3/t14-,16+,19+,22-/m1/s1
InChIKeyHUTWRNCECFUQMQ-LBDQODQWSA-N
XLogP3.34
TPSA70.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S,3S,5R,8R)-5,9,9-trimethyl-19-oxo-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-18-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R,8R)-5,9,9-trimethyl-19-oxo-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-18-yl]methyl acetate?
The IUPAC name of [(2S,3S,5R,8R)-5,9,9-trimethyl-19-oxo-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-18-yl]methyl acetate (CID 163005203) is [(2S,3S,5R,8R)-5,9,9-trimethyl-19-oxo-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-18-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,5R,8R)-5,9,9-trimethyl-19-oxo-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-18-yl]methyl acetate?
The canonical SMILES for [(2S,3S,5R,8R)-5,9,9-trimethyl-19-oxo-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-18-yl]methyl acetate is CC(=O)OCn1c(=O)c2c(c3ccccc31)OC(C)(C)[C@@H]1CC[C@@]3(C)O[C@H]3[C@H]21.
What is the InChIKey of [(2S,3S,5R,8R)-5,9,9-trimethyl-19-oxo-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-18-yl]methyl acetate?
The InChIKey is HUTWRNCECFUQMQ-LBDQODQWSA-N. The full InChI is InChI=1S/C22H25NO5/c1-12(24)26-11-23-15-8-6-5-7-13(15)18-17(20(23)25)16-14(21(2,3)27-18)9-10-22(4)19(16)28-22/h5-8,14,16,19H,9-11H2,1-4H3/t14-,16+,19+,22-/m1/s1.
What are the key properties of [(2S,3S,5R,8R)-5,9,9-trimethyl-19-oxo-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-18-yl]methyl acetate?
[(2S,3S,5R,8R)-5,9,9-trimethyl-19-oxo-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-18-yl]methyl acetate has a molecular weight of 383.44 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R,8R)-5,9,9-trimethyl-19-oxo-4,10-dioxa-18-azapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),12,14,16-tetraen-18-yl]methyl acetate is sourced from PubChem (CID 163005203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).