(10S)-10-ethyl-10-hydroxy-19-(methylaminomethyl)-8-oxa-21-thia-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

C24H23N3O4S — CID 15045592

IUPAC(10S)-10-ethyl-10-hydroxy-19-(methylaminomethyl)-8-oxa-21-thia-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(CNC)c3c1c2CCS3
InChIInChI=1S/C24H23N3O4S/c1-3-24(30)16-8-18-20-14(10-27(18)22(28)15(16)11-31-23(24)29)13-6-7-32-21-12(9-25-2)4-5-17(26-20)19(13)21/h4-5,8,25,30H,3,6-7,9-11H2,1-2H3/t24-/m0/s1
InChIKeySIUFVDVZYZBKFH-DEOSSOPVSA-N
MW449.53 g/mol
LogP2.45
Rot. Bonds3

About (10S)-10-ethyl-10-hydroxy-19-(methylaminomethyl)-8-oxa-21-thia-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

(10S)-10-ethyl-10-hydroxy-19-(methylaminomethyl)-8-oxa-21-thia-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 (PubChem CID 15045592) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is (10S)-10-ethyl-10-hydroxy-19-(methylaminomethyl)-8-oxa-21-thia-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.

Molecular Properties

Compound Name(10S)-10-ethyl-10-hydroxy-19-(methylaminomethyl)-8-oxa-21-thia-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
PubChem CID15045592
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name(10S)-10-ethyl-10-hydroxy-19-(methylaminomethyl)-8-oxa-21-thia-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(CNC)c3c1c2CCS3
InChIInChI=1S/C24H23N3O4S/c1-3-24(30)16-8-18-20-14(10-27(18)22(28)15(16)11-31-23(24)29)13-6-7-32-21-12(9-25-2)4-5-17(26-20)19(13)21/h4-5,8,25,30H,3,6-7,9-11H2,1-2H3/t24-/m0/s1
InChIKeySIUFVDVZYZBKFH-DEOSSOPVSA-N
XLogP2.45
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (10S)-10-ethyl-10-hydroxy-19-(methylaminomethyl)-8-oxa-21-thia-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 with MolForge

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Related Compounds

10-ethyl-10-hydroxy-19-methoxy-8-oxa-21-thia-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 15045565
19-(aminomethyl)-10-ethyl-10-hydroxy-8,21-dioxa-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 15045597
(10S)-18-chloro-10-ethyl-10-hydroxy-19-(propan-2-ylamino)-8-oxa-21-thia-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 172514882
(19S)-10,19-diethyl-7,19-dihydroxy-6,8-bis(methylaminomethyl)-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 74222499
19-[(1,3-dioxoisoindol-2-yl)methyl]-10-ethyl-10-hydroxy-8,21-dioxa-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 15045596
(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
(19S)-10,19-diethyl-7,19-dihydroxy-6-(methylaminomethyl)-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 74222417
19-[(E)-3-aminoprop-1-enyl]-10-ethyl-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(24),17,19-heptaene-5,9-dione
CID 15045585
(19S)-10,19-diethyl-19-hydroxy-8-[(methylsulfanylamino)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 142232707
19-ethyl-19-hydroxy-8,10-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 10429595
(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
(10S)-10-ethyl-10-hydroxy-8,22-dioxa-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 10023268

Frequently Asked Questions

What is the IUPAC name of (10S)-10-ethyl-10-hydroxy-19-(methylaminomethyl)-8-oxa-21-thia-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?
The IUPAC name of (10S)-10-ethyl-10-hydroxy-19-(methylaminomethyl)-8-oxa-21-thia-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 15045592) is (10S)-10-ethyl-10-hydroxy-19-(methylaminomethyl)-8-oxa-21-thia-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.
What is the SMILES notation for (10S)-10-ethyl-10-hydroxy-19-(methylaminomethyl)-8-oxa-21-thia-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?
The canonical SMILES for (10S)-10-ethyl-10-hydroxy-19-(methylaminomethyl)-8-oxa-21-thia-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 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(CNC)c3c1c2CCS3.
What is the InChIKey of (10S)-10-ethyl-10-hydroxy-19-(methylaminomethyl)-8-oxa-21-thia-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?
The InChIKey is SIUFVDVZYZBKFH-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-3-24(30)16-8-18-20-14(10-27(18)22(28)15(16)11-31-23(24)29)13-6-7-32-21-12(9-25-2)4-5-17(26-20)19(13)21/h4-5,8,25,30H,3,6-7,9-11H2,1-2H3/t24-/m0/s1.
What are the key properties of (10S)-10-ethyl-10-hydroxy-19-(methylaminomethyl)-8-oxa-21-thia-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?
(10S)-10-ethyl-10-hydroxy-19-(methylaminomethyl)-8-oxa-21-thia-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 has a molecular weight of 449.53 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-ethyl-10-hydroxy-19-(methylaminomethyl)-8-oxa-21-thia-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 is sourced from PubChem (CID 15045592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).