(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-sulfanyl-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

C24H22FN3O4S — CID 174149217

IUPAC(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-sulfanyl-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@](N)(S)CC3
InChIInChI=1S/C24H22FN3O4S/c1-3-23(31)14-6-17-20-12(8-28(17)21(29)13(14)9-32-22(23)30)19-18-11(4-5-24(19,26)33)10(2)15(25)7-16(18)27-20/h6-7,31,33H,3-5,8-9,26H2,1-2H3/t23-,24-/m0/s1
InChIKeyVIOJEQJEYYJXIU-ZEQRLZLVSA-N
MW467.52 g/mol
LogP2.51
Rot. Bonds1

About (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-sulfanyl-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

(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-sulfanyl-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 (PubChem CID 174149217) has the molecular formula C24H22FN3O4S and a molecular weight of 467.52 g/mol. Its IUPAC name is (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-sulfanyl-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.

Molecular Properties

Compound Name(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-sulfanyl-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
PubChem CID174149217
Molecular FormulaC24H22FN3O4S
Molecular Weight467.52 g/mol
Exact Mass467.13
IUPAC Name(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-sulfanyl-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@](N)(S)CC3
InChIInChI=1S/C24H22FN3O4S/c1-3-23(31)14-6-17-20-12(8-28(17)21(29)13(14)9-32-22(23)30)19-18-11(4-5-24(19,26)33)10(2)15(25)7-16(18)27-20/h6-7,31,33H,3-5,8-9,26H2,1-2H3/t23-,24-/m0/s1
InChIKeyVIOJEQJEYYJXIU-ZEQRLZLVSA-N
XLogP2.51
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-sulfanyl-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 with MolForge

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Related Compounds

(10S,23R)-23-amino-10-ethyl-18-fluoro-10-hydroxy-23-(hydroxymethyl)-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;hydrochloride
CID 172562371
(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methylspiro[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-23,3'-piperidine]-5,9-dione
CID 170751750
(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-23-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-19,23-dimethyl-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 170751947
(10S)-10-ethyl-18-fluoro-10-hydroxy-1'-(2-hydroxyacetyl)-19-methylspiro[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-23,3'-piperidine]-5,9-dione
CID 170751801
(10S,23R)-23-amino-18-fluoro-10-hydroxy-10,19,23-trimethyl-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 170440037
(10S)-10-ethyl-18-fluoro-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione
CID 176814549
CID 174260907
CID 174260907
(19S)-10-(aminomethyl)-19-ethyl-6-fluoro-19-hydroxy-7,8-dimethyl-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 170219020
(10S,23E)-23-(2-aminoethylidene)-10-ethyl-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 170741545
(19S)-10-(aminomethyl)-19-ethyl-6,8-difluoro-19-hydroxy-7-methyl-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 170218975
(10S)-10-ethyl-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),21-octaene-5,9,23-trione
CID 170741578
3-amino-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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)-heptaen-23-yl]-N-methylpropanamide
CID 167413877

Frequently Asked Questions

What is the IUPAC name of (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-sulfanyl-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?
The IUPAC name of (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-sulfanyl-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 174149217) is (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-sulfanyl-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.
What is the SMILES notation for (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-sulfanyl-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?
The canonical SMILES for (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-sulfanyl-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 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@](N)(S)CC3.
What is the InChIKey of (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-sulfanyl-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?
The InChIKey is VIOJEQJEYYJXIU-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H22FN3O4S/c1-3-23(31)14-6-17-20-12(8-28(17)21(29)13(14)9-32-22(23)30)19-18-11(4-5-24(19,26)33)10(2)15(25)7-16(18)27-20/h6-7,31,33H,3-5,8-9,26H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-sulfanyl-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?
(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-sulfanyl-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 has a molecular weight of 467.52 g/mol, XLogP of 2.51, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-sulfanyl-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 is sourced from PubChem (CID 174149217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).