[(5S,6S)-6-acetyloxy-11-[2-(dimethylamino)ethoxy]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] acetate

C31H34N2O7 — CID 70111091

IUPAC[(5S,6S)-6-acetyloxy-11-[2-(dimethylamino)ethoxy]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] acetate
SMILESCC(=O)O[C@H]1c2c(cc(OCCN(C)C)c3c(=O)c4cc5ccccc5cc4n(C)c23)OC(C)(C)[C@H]1OC(C)=O
InChIInChI=1S/C31H34N2O7/c1-17(34)38-29-26-24(40-31(3,4)30(29)39-18(2)35)16-23(37-13-12-32(5)6)25-27(26)33(7)22-15-20-11-9-8-10-19(20)14-21(22)28(25)36/h8-11,14-16,29-30H,12-13H2,1-7H3/t29-,30-/m0/s1
InChIKeyFURWQLDIFVYSNV-KYJUHHDHSA-N
MW546.62 g/mol
LogP4.49
Rot. Bonds6

About [(5S,6S)-6-acetyloxy-11-[2-(dimethylamino)ethoxy]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] acetate

[(5S,6S)-6-acetyloxy-11-[2-(dimethylamino)ethoxy]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] acetate (PubChem CID 70111091) has the molecular formula C31H34N2O7 and a molecular weight of 546.62 g/mol. Its IUPAC name is [(5S,6S)-6-acetyloxy-11-[2-(dimethylamino)ethoxy]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] acetate.

Molecular Properties

Compound Name[(5S,6S)-6-acetyloxy-11-[2-(dimethylamino)ethoxy]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] acetate
PubChem CID70111091
Molecular FormulaC31H34N2O7
Molecular Weight546.62 g/mol
Exact Mass546.24
IUPAC Name[(5S,6S)-6-acetyloxy-11-[2-(dimethylamino)ethoxy]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] acetate
SMILESCC(=O)O[C@H]1c2c(cc(OCCN(C)C)c3c(=O)c4cc5ccccc5cc4n(C)c23)OC(C)(C)[C@H]1OC(C)=O
InChIInChI=1S/C31H34N2O7/c1-17(34)38-29-26-24(40-31(3,4)30(29)39-18(2)35)16-23(37-13-12-32(5)6)25-27(26)33(7)22-15-20-11-9-8-10-19(20)14-21(22)28(25)36/h8-11,14-16,29-30H,12-13H2,1-7H3/t29-,30-/m0/s1
InChIKeyFURWQLDIFVYSNV-KYJUHHDHSA-N
XLogP4.49
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [(5S,6S)-6-acetyloxy-11-[2-(dimethylamino)ethoxy]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] 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 [(5S,6S)-6-acetyloxy-11-[2-(dimethylamino)ethoxy]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] acetate?
The IUPAC name of [(5S,6S)-6-acetyloxy-11-[2-(dimethylamino)ethoxy]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] acetate (CID 70111091) is [(5S,6S)-6-acetyloxy-11-[2-(dimethylamino)ethoxy]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] acetate.
What is the SMILES notation for [(5S,6S)-6-acetyloxy-11-[2-(dimethylamino)ethoxy]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] acetate?
The canonical SMILES for [(5S,6S)-6-acetyloxy-11-[2-(dimethylamino)ethoxy]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] acetate is CC(=O)O[C@H]1c2c(cc(OCCN(C)C)c3c(=O)c4cc5ccccc5cc4n(C)c23)OC(C)(C)[C@H]1OC(C)=O.
What is the InChIKey of [(5S,6S)-6-acetyloxy-11-[2-(dimethylamino)ethoxy]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] acetate?
The InChIKey is FURWQLDIFVYSNV-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H34N2O7/c1-17(34)38-29-26-24(40-31(3,4)30(29)39-18(2)35)16-23(37-13-12-32(5)6)25-27(26)33(7)22-15-20-11-9-8-10-19(20)14-21(22)28(25)36/h8-11,14-16,29-30H,12-13H2,1-7H3/t29-,30-/m0/s1.
What are the key properties of [(5S,6S)-6-acetyloxy-11-[2-(dimethylamino)ethoxy]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] acetate?
[(5S,6S)-6-acetyloxy-11-[2-(dimethylamino)ethoxy]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] acetate has a molecular weight of 546.62 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-6-acetyloxy-11-[2-(dimethylamino)ethoxy]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] acetate is sourced from PubChem (CID 70111091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).