[(19R,20S)-20-ethyl-20-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate

C24H22N2O7 — CID 66572068

IUPAC[(19R,20S)-20-ethyl-20-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate
SMILESCC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@@H]1OC(C)=O)Cc1cc2cc(OC)ccc2nc1-3
InChIInChI=1S/C24H22N2O7/c1-4-24(30)17-9-19-20-14(7-13-8-15(31-3)5-6-18(13)25-20)10-26(19)22(28)16(17)11-32-23(29)21(24)33-12(2)27/h5-9,21,30H,4,10-11H2,1-3H3/t21-,24-/m0/s1
InChIKeyHOCXVLPCEYHGKN-URXFXBBRSA-N
MW450.45 g/mol
LogP2.02
Rot. Bonds3

About [(19R,20S)-20-ethyl-20-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate

[(19R,20S)-20-ethyl-20-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate (PubChem CID 66572068) has the molecular formula C24H22N2O7 and a molecular weight of 450.45 g/mol. Its IUPAC name is [(19R,20S)-20-ethyl-20-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate.

Molecular Properties

Compound Name[(19R,20S)-20-ethyl-20-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate
PubChem CID66572068
Molecular FormulaC24H22N2O7
Molecular Weight450.45 g/mol
Exact Mass450.14
IUPAC Name[(19R,20S)-20-ethyl-20-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate
SMILESCC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@@H]1OC(C)=O)Cc1cc2cc(OC)ccc2nc1-3
InChIInChI=1S/C24H22N2O7/c1-4-24(30)17-9-19-20-14(7-13-8-15(31-3)5-6-18(13)25-20)10-26(19)22(28)16(17)11-32-23(29)21(24)33-12(2)27/h5-9,21,30H,4,10-11H2,1-3H3/t21-,24-/m0/s1
InChIKeyHOCXVLPCEYHGKN-URXFXBBRSA-N
XLogP2.02
TPSA116.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(19R,20S)-20-ethyl-20-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate with MolForge

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Related Compounds

Topotecan
CID 60700
Irinotecan
CID 60838
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CID 24360
7-Ethyl-10-Hydroxycamptothecin
CID 104842
Topotecan Hydrochloride
CID 60699
Hydroxycamptothecin
CID 97226
Irinotecan Hydrochloride
CID 74990
Ar-67
CID 6712744
Camptosar
CID 60837
Lurtotecan
CID 60956
Crlx101
CID 184196
9-Hydroxycamptothecin
CID 135403790

Frequently Asked Questions

What is the IUPAC name of [(19R,20S)-20-ethyl-20-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate?
The IUPAC name of [(19R,20S)-20-ethyl-20-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate (CID 66572068) is [(19R,20S)-20-ethyl-20-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate.
What is the SMILES notation for [(19R,20S)-20-ethyl-20-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate?
The canonical SMILES for [(19R,20S)-20-ethyl-20-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate is CC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@@H]1OC(C)=O)Cc1cc2cc(OC)ccc2nc1-3.
What is the InChIKey of [(19R,20S)-20-ethyl-20-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate?
The InChIKey is HOCXVLPCEYHGKN-URXFXBBRSA-N. The full InChI is InChI=1S/C24H22N2O7/c1-4-24(30)17-9-19-20-14(7-13-8-15(31-3)5-6-18(13)25-20)10-26(19)22(28)16(17)11-32-23(29)21(24)33-12(2)27/h5-9,21,30H,4,10-11H2,1-3H3/t21-,24-/m0/s1.
What are the key properties of [(19R,20S)-20-ethyl-20-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate?
[(19R,20S)-20-ethyl-20-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate has a molecular weight of 450.45 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(19R,20S)-20-ethyl-20-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate is sourced from PubChem (CID 66572068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).