[(19S)-8-amino-10-[3-(dimethylamino)propylamino]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate;hydrochloride

C27H32ClN5O5 — CID 69033055

IUPAC[(19S)-8-amino-10-[3-(dimethylamino)propylamino]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate;hydrochloride
SMILESCC[C@@]1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc(N)c1c2NCCCN(C)C.Cl
InChIInChI=1S/C27H31N5O5.ClH/c1-5-27(37-15(2)33)18-12-21-23-16(13-32(21)25(34)17(18)14-36-26(27)35)24(29-10-7-11-31(3)4)22-19(28)8-6-9-20(22)30-23;/h6,8-9,12H,5,7,10-11,13-14,28H2,1-4H3,(H,29,30);1H/t27-;/m0./s1
InChIKeyRSXIUGCLDJPEGO-YCBFMBTMSA-N
MW542.04 g/mol
LogP3.02
Rot. Bonds7

About [(19S)-8-amino-10-[3-(dimethylamino)propylamino]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate;hydrochloride

[(19S)-8-amino-10-[3-(dimethylamino)propylamino]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate;hydrochloride (PubChem CID 69033055) has the molecular formula C27H32ClN5O5 and a molecular weight of 542.04 g/mol. Its IUPAC name is [(19S)-8-amino-10-[3-(dimethylamino)propylamino]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[(19S)-8-amino-10-[3-(dimethylamino)propylamino]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate;hydrochloride
PubChem CID69033055
Molecular FormulaC27H32ClN5O5
Molecular Weight542.04 g/mol
Exact Mass541.21
IUPAC Name[(19S)-8-amino-10-[3-(dimethylamino)propylamino]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate;hydrochloride
SMILESCC[C@@]1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc(N)c1c2NCCCN(C)C.Cl
InChIInChI=1S/C27H31N5O5.ClH/c1-5-27(37-15(2)33)18-12-21-23-16(13-32(21)25(34)17(18)14-36-26(27)35)24(29-10-7-11-31(3)4)22-19(28)8-6-9-20(22)30-23;/h6,8-9,12H,5,7,10-11,13-14,28H2,1-4H3,(H,29,30);1H/t27-;/m0./s1
InChIKeyRSXIUGCLDJPEGO-YCBFMBTMSA-N
XLogP3.02
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.04
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(19S)-8-amino-10-[3-(dimethylamino)propylamino]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(19S)-8-amino-10-[3-(dimethylamino)propylamino]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate;hydrochloride?
The IUPAC name of [(19S)-8-amino-10-[3-(dimethylamino)propylamino]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate;hydrochloride (CID 69033055) is [(19S)-8-amino-10-[3-(dimethylamino)propylamino]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate;hydrochloride.
What is the SMILES notation for [(19S)-8-amino-10-[3-(dimethylamino)propylamino]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate;hydrochloride?
The canonical SMILES for [(19S)-8-amino-10-[3-(dimethylamino)propylamino]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate;hydrochloride is CC[C@@]1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc(N)c1c2NCCCN(C)C.Cl.
What is the InChIKey of [(19S)-8-amino-10-[3-(dimethylamino)propylamino]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate;hydrochloride?
The InChIKey is RSXIUGCLDJPEGO-YCBFMBTMSA-N. The full InChI is InChI=1S/C27H31N5O5.ClH/c1-5-27(37-15(2)33)18-12-21-23-16(13-32(21)25(34)17(18)14-36-26(27)35)24(29-10-7-11-31(3)4)22-19(28)8-6-9-20(22)30-23;/h6,8-9,12H,5,7,10-11,13-14,28H2,1-4H3,(H,29,30);1H/t27-;/m0./s1.
What are the key properties of [(19S)-8-amino-10-[3-(dimethylamino)propylamino]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate;hydrochloride?
[(19S)-8-amino-10-[3-(dimethylamino)propylamino]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate;hydrochloride has a molecular weight of 542.04 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-8-amino-10-[3-(dimethylamino)propylamino]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate;hydrochloride is sourced from PubChem (CID 69033055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).