(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(2-hydroxyethylamino)methyl]-7-methylsulfanyl-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

C24H24FN3O5S — CID 167052407

IUPAC(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(2-hydroxyethylamino)methyl]-7-methylsulfanyl-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(SC)cc1c2CNCCO
InChIInChI=1S/C24H24FN3O5S/c1-3-24(32)16-7-19-21-14(10-28(19)22(30)15(16)11-33-23(24)31)13(9-26-4-5-29)12-6-20(34-2)17(25)8-18(12)27-21/h6-8,26,29,32H,3-5,9-11H2,1-2H3/t24-/m0/s1
InChIKeyODEBMVSUHQAUSY-DEOSSOPVSA-N
MW485.54 g/mol
LogP2.02
Rot. Bonds6

About (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(2-hydroxyethylamino)methyl]-7-methylsulfanyl-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

(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(2-hydroxyethylamino)methyl]-7-methylsulfanyl-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 (PubChem CID 167052407) has the molecular formula C24H24FN3O5S and a molecular weight of 485.54 g/mol. Its IUPAC name is (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(2-hydroxyethylamino)methyl]-7-methylsulfanyl-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.

Molecular Properties

Compound Name(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(2-hydroxyethylamino)methyl]-7-methylsulfanyl-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
PubChem CID167052407
Molecular FormulaC24H24FN3O5S
Molecular Weight485.54 g/mol
Exact Mass485.14
IUPAC Name(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(2-hydroxyethylamino)methyl]-7-methylsulfanyl-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(SC)cc1c2CNCCO
InChIInChI=1S/C24H24FN3O5S/c1-3-24(32)16-7-19-21-14(10-28(19)22(30)15(16)11-33-23(24)31)13(9-26-4-5-29)12-6-20(34-2)17(25)8-18(12)27-21/h6-8,26,29,32H,3-5,9-11H2,1-2H3/t24-/m0/s1
InChIKeyODEBMVSUHQAUSY-DEOSSOPVSA-N
XLogP2.02
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(2-hydroxyethylamino)methyl]-7-methylsulfanyl-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 with MolForge

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Related Compounds

(19S)-10-(4-bromobutyl)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-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;(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(4-hydroxybutyl)-7-methylsulfanyl-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;methane
CID 165052016
(5S)-5-ethyl-5-hydroxy-14-[(4-hydroxybutylamino)methyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 139571868
[[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-10-[(propan-2-ylamino)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)-heptaen-7-yl]amino]phosphonic acid
CID 170068287
[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-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-10-yl]methylcarbamic acid
CID 170169787
(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[2-(methylamino)ethyl]-7-phosphanyl-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 167017720
N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methyl]-1-hydroxycyclopropane-1-carboxamide
CID 169274039
(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(1S)-1-(2-hydroxyethylamino)ethyl]-7-methyl-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 172508639
19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-[3-(propan-2-ylamino)propyl]-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 175812032
(5S)-5-ethyl-5-hydroxy-14-[(propan-2-ylamino)methyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 139571917
2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]ethanesulfonamide
CID 165140960
(19S)-10-[(2S)-2-aminopropyl]-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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 172508576
(19S)-19-ethyl-6-fluoro-19-hydroxy-10-(methoxymethyl)-7-methyl-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 171408332

Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(2-hydroxyethylamino)methyl]-7-methylsulfanyl-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?
The IUPAC name of (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(2-hydroxyethylamino)methyl]-7-methylsulfanyl-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 167052407) is (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(2-hydroxyethylamino)methyl]-7-methylsulfanyl-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.
What is the SMILES notation for (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(2-hydroxyethylamino)methyl]-7-methylsulfanyl-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?
The canonical SMILES for (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(2-hydroxyethylamino)methyl]-7-methylsulfanyl-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 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(SC)cc1c2CNCCO.
What is the InChIKey of (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(2-hydroxyethylamino)methyl]-7-methylsulfanyl-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?
The InChIKey is ODEBMVSUHQAUSY-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H24FN3O5S/c1-3-24(32)16-7-19-21-14(10-28(19)22(30)15(16)11-33-23(24)31)13(9-26-4-5-29)12-6-20(34-2)17(25)8-18(12)27-21/h6-8,26,29,32H,3-5,9-11H2,1-2H3/t24-/m0/s1.
What are the key properties of (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(2-hydroxyethylamino)methyl]-7-methylsulfanyl-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?
(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(2-hydroxyethylamino)methyl]-7-methylsulfanyl-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 has a molecular weight of 485.54 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(2-hydroxyethylamino)methyl]-7-methylsulfanyl-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 is sourced from PubChem (CID 167052407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).