[(6S)-6-acetyloxy-11-[3-(dimethylamino)propylamino]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-5-yl] acetate

C32H37N3O6 — CID 70287681

IUPAC[(6S)-6-acetyloxy-11-[3-(dimethylamino)propylamino]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-5-yl] acetate
SMILESCC(=O)OC1c2c(cc(NCCCN(C)C)c3c(=O)c4cc5ccccc5cc4n(C)c23)OC(C)(C)[C@H]1OC(C)=O
InChIInChI=1S/C32H37N3O6/c1-18(36)39-30-27-25(41-32(3,4)31(30)40-19(2)37)17-23(33-13-10-14-34(5)6)26-28(27)35(7)24-16-21-12-9-8-11-20(21)15-22(24)29(26)38/h8-9,11-12,15-17,30-31,33H,10,13-14H2,1-7H3/t30?,31-/m0/s1
InChIKeyMZDMCNTVMLWQKO-FLDQDSGZSA-N
MW559.66 g/mol
LogP4.92
Rot. Bonds7

About [(6S)-6-acetyloxy-11-[3-(dimethylamino)propylamino]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-5-yl] acetate

[(6S)-6-acetyloxy-11-[3-(dimethylamino)propylamino]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-5-yl] acetate (PubChem CID 70287681) has the molecular formula C32H37N3O6 and a molecular weight of 559.66 g/mol. Its IUPAC name is [(6S)-6-acetyloxy-11-[3-(dimethylamino)propylamino]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-5-yl] acetate.

Molecular Properties

Compound Name[(6S)-6-acetyloxy-11-[3-(dimethylamino)propylamino]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-5-yl] acetate
PubChem CID70287681
Molecular FormulaC32H37N3O6
Molecular Weight559.66 g/mol
Exact Mass559.27
IUPAC Name[(6S)-6-acetyloxy-11-[3-(dimethylamino)propylamino]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-5-yl] acetate
SMILESCC(=O)OC1c2c(cc(NCCCN(C)C)c3c(=O)c4cc5ccccc5cc4n(C)c23)OC(C)(C)[C@H]1OC(C)=O
InChIInChI=1S/C32H37N3O6/c1-18(36)39-30-27-25(41-32(3,4)31(30)40-19(2)37)17-23(33-13-10-14-34(5)6)26-28(27)35(7)24-16-21-12-9-8-11-20(21)15-22(24)29(26)38/h8-9,11-12,15-17,30-31,33H,10,13-14H2,1-7H3/t30?,31-/m0/s1
InChIKeyMZDMCNTVMLWQKO-FLDQDSGZSA-N
XLogP4.92
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.66
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(6S)-6-acetyloxy-11-[3-(dimethylamino)propylamino]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S)-6-acetyloxy-11-[3-(dimethylamino)propylamino]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-5-yl] acetate?
The IUPAC name of [(6S)-6-acetyloxy-11-[3-(dimethylamino)propylamino]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-5-yl] acetate (CID 70287681) is [(6S)-6-acetyloxy-11-[3-(dimethylamino)propylamino]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-5-yl] acetate.
What is the SMILES notation for [(6S)-6-acetyloxy-11-[3-(dimethylamino)propylamino]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-5-yl] acetate?
The canonical SMILES for [(6S)-6-acetyloxy-11-[3-(dimethylamino)propylamino]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-5-yl] acetate is CC(=O)OC1c2c(cc(NCCCN(C)C)c3c(=O)c4cc5ccccc5cc4n(C)c23)OC(C)(C)[C@H]1OC(C)=O.
What is the InChIKey of [(6S)-6-acetyloxy-11-[3-(dimethylamino)propylamino]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-5-yl] acetate?
The InChIKey is MZDMCNTVMLWQKO-FLDQDSGZSA-N. The full InChI is InChI=1S/C32H37N3O6/c1-18(36)39-30-27-25(41-32(3,4)31(30)40-19(2)37)17-23(33-13-10-14-34(5)6)26-28(27)35(7)24-16-21-12-9-8-11-20(21)15-22(24)29(26)38/h8-9,11-12,15-17,30-31,33H,10,13-14H2,1-7H3/t30?,31-/m0/s1.
What are the key properties of [(6S)-6-acetyloxy-11-[3-(dimethylamino)propylamino]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-5-yl] acetate?
[(6S)-6-acetyloxy-11-[3-(dimethylamino)propylamino]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-5-yl] acetate has a molecular weight of 559.66 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-acetyloxy-11-[3-(dimethylamino)propylamino]-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-5-yl] acetate is sourced from PubChem (CID 70287681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).