(10S)-23-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione;hydrochloride

C23H22ClN3O5 — CID 70164422

IUPAC(10S)-23-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione;hydrochloride
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)c3c1c2C(N)CC3.Cl
InChIInChI=1S/C23H21N3O5.ClH/c1-2-23(30)13-7-16-20-11(8-26(16)21(28)12(13)9-31-22(23)29)18-14(24)4-3-10-17(27)6-5-15(25-20)19(10)18;/h5-7,14,27,30H,2-4,8-9,24H2,1H3;1H/t14?,23-;/m0./s1
InChIKeyBLEXOXFCSRPWOH-YTFJQQKESA-N
MW455.90 g/mol
LogP2.15
Rot. Bonds1

About (10S)-23-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione;hydrochloride

(10S)-23-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione;hydrochloride (PubChem CID 70164422) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is (10S)-23-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione;hydrochloride.

Molecular Properties

Compound Name(10S)-23-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione;hydrochloride
PubChem CID70164422
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Name(10S)-23-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione;hydrochloride
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)c3c1c2C(N)CC3.Cl
InChIInChI=1S/C23H21N3O5.ClH/c1-2-23(30)13-7-16-20-11(8-26(16)21(28)12(13)9-31-22(23)29)18-14(24)4-3-10-17(27)6-5-15(25-20)19(10)18;/h5-7,14,27,30H,2-4,8-9,24H2,1H3;1H/t14?,23-;/m0./s1
InChIKeyBLEXOXFCSRPWOH-YTFJQQKESA-N
XLogP2.15
TPSA127.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (10S)-23-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione;hydrochloride with MolForge

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Related Compounds

(10S)-23-amino-10-ethyl-18,19-difluoro-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 22873366
(10S,23S)-23-amino-10-ethyl-18,19-difluoro-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 167224062
(10S,23S)-23-amino-19-cyclopropyl-10-ethyl-18-fluoro-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 170428688
(10S,23R)-23-amino-18-chloro-10-ethyl-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 170439952
(10S)-19-amino-10-ethyl-10-hydroxy-23-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione
CID 176640104
CID 174152229
CID 174152229
(10S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 15334829
(10S)-21-amino-10-ethyl-18-fluoro-10-hydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;hydrochloride
CID 70153985
(10S,23S)-23-amino-10-(2-cyclobutylethyl)-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 167048538
(10S)-10-ethyl-18-fluoro-10,19,23-trihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 176814566
(19S)-19-ethyl-19-hydroxy-7,8,10-trimethyl-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 54005453
(10S,23S)-23-amino-10-ethyl-18-fluoro-10,21-dihydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 10813477

Frequently Asked Questions

What is the IUPAC name of (10S)-23-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione;hydrochloride?
The IUPAC name of (10S)-23-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione;hydrochloride (CID 70164422) is (10S)-23-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione;hydrochloride.
What is the SMILES notation for (10S)-23-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione;hydrochloride?
The canonical SMILES for (10S)-23-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione;hydrochloride is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)c3c1c2C(N)CC3.Cl.
What is the InChIKey of (10S)-23-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione;hydrochloride?
The InChIKey is BLEXOXFCSRPWOH-YTFJQQKESA-N. The full InChI is InChI=1S/C23H21N3O5.ClH/c1-2-23(30)13-7-16-20-11(8-26(16)21(28)12(13)9-31-22(23)29)18-14(24)4-3-10-17(27)6-5-15(25-20)19(10)18;/h5-7,14,27,30H,2-4,8-9,24H2,1H3;1H/t14?,23-;/m0./s1.
What are the key properties of (10S)-23-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione;hydrochloride?
(10S)-23-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione;hydrochloride has a molecular weight of 455.90 g/mol, XLogP of 2.15, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-23-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione;hydrochloride is sourced from PubChem (CID 70164422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).