(19S)-8-amino-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

C24H25N3O5 — CID 139435732

IUPAC(19S)-8-amino-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
SMILESCC[C@@]1(OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)c(O)ccc3nc2-1
InChIInChI=1S/C24H25N3O5/c1-5-24(32-23(2,3)4)15-9-17-20-12(8-13-16(26-20)6-7-18(28)19(13)25)10-27(17)21(29)14(15)11-31-22(24)30/h6-9,28H,5,10-11,25H2,1-4H3/t24-/m0/s1
InChIKeyCCMZPKQZOWRULO-DEOSSOPVSA-N
MW435.48 g/mol
LogP3.19
Rot. Bonds2

About (19S)-8-amino-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

(19S)-8-amino-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (PubChem CID 139435732) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is (19S)-8-amino-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

Molecular Properties

Compound Name(19S)-8-amino-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
PubChem CID139435732
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name(19S)-8-amino-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
SMILESCC[C@@]1(OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)c(O)ccc3nc2-1
InChIInChI=1S/C24H25N3O5/c1-5-24(32-23(2,3)4)15-9-17-20-12(8-13-16(26-20)6-7-18(28)19(13)25)10-27(17)21(29)14(15)11-31-22(24)30/h6-9,28H,5,10-11,25H2,1-4H3/t24-/m0/s1
InChIKeyCCMZPKQZOWRULO-DEOSSOPVSA-N
XLogP3.19
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (19S)-8-amino-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione with MolForge

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Related Compounds

19-ethyl-7-hydroxy-19-methoxy-8-(2-methylpropyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 143661438
[(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] acetate
CID 139394810
[(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-methylpropanoate
CID 163706492
(19S)-8-(aminomethyl)-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 56602815
(19S)-19-ethyl-7,19-dihydroxy-8-[hydroxy(dimethyl)silyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 162165259
[(19R)-8-amino-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] 3-aminopropanoate
CID 10137768
[(19S)-8-bromo-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-aminoacetate;hydrochloride
CID 126494643
[(19S)-8-amino-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] 2-(dimethylamino)acetate
CID 11969928
(19S)-19-aminooxy-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 70322366
19-aminooxy-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 15663441
[(19S)-19-benzoyloxy-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] benzoate
CID 11284544
(19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl) 2-aminopropanoate
CID 123382119

Frequently Asked Questions

What is the IUPAC name of (19S)-8-amino-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The IUPAC name of (19S)-8-amino-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (CID 139435732) is (19S)-8-amino-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.
What is the SMILES notation for (19S)-8-amino-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The canonical SMILES for (19S)-8-amino-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is CC[C@@]1(OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)c(O)ccc3nc2-1.
What is the InChIKey of (19S)-8-amino-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
The InChIKey is CCMZPKQZOWRULO-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-5-24(32-23(2,3)4)15-9-17-20-12(8-13-16(26-20)6-7-18(28)19(13)25)10-27(17)21(29)14(15)11-31-22(24)30/h6-9,28H,5,10-11,25H2,1-4H3/t24-/m0/s1.
What are the key properties of (19S)-8-amino-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?
(19S)-8-amino-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione has a molecular weight of 435.48 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-8-amino-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 139435732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).