(10S)-10-ethyl-10-hydroxy-19-propan-2-yloxy-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),17,19,22-octaene-5,9-dione

C25H22N2O5S — CID 172514888

IUPAC(10S)-10-ethyl-10-hydroxy-19-propan-2-yloxy-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),17,19,22-octaene-5,9-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(C)C)c3c1c2C=CS3
InChIInChI=1S/C25H22N2O5S/c1-4-25(30)16-9-18-21-14(10-27(18)23(28)15(16)11-31-24(25)29)13-7-8-33-22-19(32-12(2)3)6-5-17(26-21)20(13)22/h5-9,12,30H,4,10-11H2,1-3H3/t25-/m0/s1
InChIKeyFUVFVNVAKMDOHL-VWLOTQADSA-N
MW462.53 g/mol
LogP3.94
Rot. Bonds3

About (10S)-10-ethyl-10-hydroxy-19-propan-2-yloxy-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),17,19,22-octaene-5,9-dione

(10S)-10-ethyl-10-hydroxy-19-propan-2-yloxy-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),17,19,22-octaene-5,9-dione (PubChem CID 172514888) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is (10S)-10-ethyl-10-hydroxy-19-propan-2-yloxy-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),17,19,22-octaene-5,9-dione.

Molecular Properties

Compound Name(10S)-10-ethyl-10-hydroxy-19-propan-2-yloxy-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),17,19,22-octaene-5,9-dione
PubChem CID172514888
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Name(10S)-10-ethyl-10-hydroxy-19-propan-2-yloxy-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),17,19,22-octaene-5,9-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(C)C)c3c1c2C=CS3
InChIInChI=1S/C25H22N2O5S/c1-4-25(30)16-9-18-21-14(10-27(18)23(28)15(16)11-31-24(25)29)13-7-8-33-22-19(32-12(2)3)6-5-17(26-21)20(13)22/h5-9,12,30H,4,10-11H2,1-3H3/t25-/m0/s1
InChIKeyFUVFVNVAKMDOHL-VWLOTQADSA-N
XLogP3.94
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (10S)-10-ethyl-10-hydroxy-19-propan-2-yloxy-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),17,19,22-octaene-5,9-dione with MolForge

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Related Compounds

(10S)-10-ethyl-10-hydroxy-18-methyl-19-propan-2-yloxy-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),17,19,22-octaene-5,9-dione
CID 172514792
(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
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
(10S)-10-ethyl-10-hydroxy-21-oxo-19-(propan-2-ylamino)-8-oxa-21λ4-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,22-octaene-5,9-dione
CID 172514922
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
(19S)-19-ethyl-19-hydroxy-8-propan-2-yl-10-trimethylsilyl-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 11465396
(19S)-19-ethyl-7,19-dihydroxy-10-[(1R)-1-hydroxyethyl]-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 172508486
(19S)-10-(aminomethyl)-19-ethyl-8-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 172570658
(19S)-10-(chloromethyl)-19-ethyl-8-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 172570675
(5S)-5-ethyl-5-hydroxy-14-propan-2-yl-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 139571743
(19S)-8-amino-7-(2-bromoethoxy)-10,19-diethyl-19-hydroxy-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 10649470
(10S)-19-amino-10-ethyl-10-hydroxy-18-methyl-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),17,19,22-octaene-5,9-dione
CID 172514891

Frequently Asked Questions

What is the IUPAC name of (10S)-10-ethyl-10-hydroxy-19-propan-2-yloxy-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),17,19,22-octaene-5,9-dione?
The IUPAC name of (10S)-10-ethyl-10-hydroxy-19-propan-2-yloxy-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),17,19,22-octaene-5,9-dione (CID 172514888) is (10S)-10-ethyl-10-hydroxy-19-propan-2-yloxy-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),17,19,22-octaene-5,9-dione.
What is the SMILES notation for (10S)-10-ethyl-10-hydroxy-19-propan-2-yloxy-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),17,19,22-octaene-5,9-dione?
The canonical SMILES for (10S)-10-ethyl-10-hydroxy-19-propan-2-yloxy-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),17,19,22-octaene-5,9-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(C)C)c3c1c2C=CS3.
What is the InChIKey of (10S)-10-ethyl-10-hydroxy-19-propan-2-yloxy-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),17,19,22-octaene-5,9-dione?
The InChIKey is FUVFVNVAKMDOHL-VWLOTQADSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-4-25(30)16-9-18-21-14(10-27(18)23(28)15(16)11-31-24(25)29)13-7-8-33-22-19(32-12(2)3)6-5-17(26-21)20(13)22/h5-9,12,30H,4,10-11H2,1-3H3/t25-/m0/s1.
What are the key properties of (10S)-10-ethyl-10-hydroxy-19-propan-2-yloxy-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),17,19,22-octaene-5,9-dione?
(10S)-10-ethyl-10-hydroxy-19-propan-2-yloxy-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),17,19,22-octaene-5,9-dione has a molecular weight of 462.53 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-ethyl-10-hydroxy-19-propan-2-yloxy-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),17,19,22-octaene-5,9-dione is sourced from PubChem (CID 172514888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).