(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

C25H24ClN3O4S — CID 172514882

IUPAC(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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(Cl)c(NC(C)C)c3c1c2CCS3
InChIInChI=1S/C25H24ClN3O4S/c1-4-25(32)15-7-18-20-13(9-29(18)23(30)14(15)10-33-24(25)31)12-5-6-34-22-19(12)17(28-20)8-16(26)21(22)27-11(2)3/h7-8,11,27,32H,4-6,9-10H2,1-3H3/t25-/m0/s1
InChIKeyFPGIQBUYJCEJIQ-VWLOTQADSA-N
MW498.00 g/mol
LogP4.20
Rot. Bonds3

About (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

(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 (PubChem CID 172514882) has the molecular formula C25H24ClN3O4S and a molecular weight of 498.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172514882
Molecular FormulaC25H24ClN3O4S
Molecular Weight498.00 g/mol
Exact Mass497.12
IUPAC Name(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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(Cl)c(NC(C)C)c3c1c2CCS3
InChIInChI=1S/C25H24ClN3O4S/c1-4-25(32)15-7-18-20-13(9-29(18)23(30)14(15)10-33-24(25)31)12-5-6-34-22-19(12)17(28-20)8-16(26)21(22)27-11(2)3/h7-8,11,27,32H,4-6,9-10H2,1-3H3/t25-/m0/s1
InChIKeyFPGIQBUYJCEJIQ-VWLOTQADSA-N
XLogP4.20
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
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-18-fluoro-10-hydroxy-19-(propan-2-ylamino)-8,21-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),22-octaene-5,9-dione
CID 172514785
(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,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,23S)-18-chloro-10-ethyl-10-hydroxy-23-[[(2R)-2-hydroxypropyl]amino]-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 170428681
8-chloro-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 76510529
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)-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
(10S)-10-ethyl-18-fluoro-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9,23-trione
CID 176814641
(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)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(propan-2-ylamino)-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 139294937

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(Cl)c(NC(C)C)c3c1c2CCS3.
What is the InChIKey of (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?
The InChIKey is FPGIQBUYJCEJIQ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H24ClN3O4S/c1-4-25(32)15-7-18-20-13(9-29(18)23(30)14(15)10-33-24(25)31)12-5-6-34-22-19(12)17(28-20)8-16(26)21(22)27-11(2)3/h7-8,11,27,32H,4-6,9-10H2,1-3H3/t25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 498.00 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172514882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).