(19R,22R,28S)-10-chloro-28-ethyl-29,29-dioxo-5,24-dioxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one

C30H39ClN2O5S — CID 166675297

IUPAC(19R,22R,28S)-10-chloro-28-ethyl-29,29-dioxo-5,24-dioxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
SMILESCC[C@H]1CCCOC[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C30H39ClN2O5S/c1-2-27-7-5-15-37-19-24-9-8-23(24)18-33-14-4-3-6-21-16-26(31)12-10-25(21)20-38-29-13-11-22(17-28(29)33)30(34)32-39(27,35)36/h10-13,16-17,23-24,27H,2-9,14-15,18-20H2,1H3,(H,32,34)/t23-,24-,27-/m0/s1
InChIKeyHDGKKOYKICNRSX-DPZBCOQUSA-N
MW575.17 g/mol
LogP5.74
Rot. Bonds1

About (19R,22R,28S)-10-chloro-28-ethyl-29,29-dioxo-5,24-dioxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one

(19R,22R,28S)-10-chloro-28-ethyl-29,29-dioxo-5,24-dioxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one (PubChem CID 166675297) has the molecular formula C30H39ClN2O5S and a molecular weight of 575.17 g/mol. Its IUPAC name is (19R,22R,28S)-10-chloro-28-ethyl-29,29-dioxo-5,24-dioxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one.

Molecular Properties

Compound Name(19R,22R,28S)-10-chloro-28-ethyl-29,29-dioxo-5,24-dioxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
PubChem CID166675297
Molecular FormulaC30H39ClN2O5S
Molecular Weight575.17 g/mol
Exact Mass574.23
IUPAC Name(19R,22R,28S)-10-chloro-28-ethyl-29,29-dioxo-5,24-dioxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
SMILESCC[C@H]1CCCOC[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C30H39ClN2O5S/c1-2-27-7-5-15-37-19-24-9-8-23(24)18-33-14-4-3-6-21-16-26(31)12-10-25(21)20-38-29-13-11-22(17-28(29)33)30(34)32-39(27,35)36/h10-13,16-17,23-24,27H,2-9,14-15,18-20H2,1H3,(H,32,34)/t23-,24-,27-/m0/s1
InChIKeyHDGKKOYKICNRSX-DPZBCOQUSA-N
XLogP5.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.17
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (19R,22R,28S)-10-chloro-28-ethyl-29,29-dioxo-5,24-dioxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one with MolForge

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Related Compounds

(19R,22R,23S,28S)-10-chloro-28-ethyl-23-hydroxy-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
CID 126548531
(19R,22R,23S,24E,27R)-10-chloro-27-ethyl-23-hydroxy-28,28-dioxo-5-oxa-28λ6-thia-17,29-diazapentacyclo[15.13.2.04,32.07,12.019,22]dotriaconta-1(31),2,4(32),7(12),8,10,24-heptaen-30-one
CID 166674752
(19R,22R,23S,28R)-10-chloro-28-ethyl-23-methoxy-23-(methoxymethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
CID 138669198
(3R,6R,7S,11R,14R)-27-chloro-7-hydroxy-15,15-dioxo-22-oxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.03,6.011,14.021,34.024,29]pentatriaconta-18(35),19,21(34),24(29),25,27-hexaen-17-one
CID 166674188
(3R,6R,7S,11S,15S)-28-chloro-7-hydroxy-16,16-dioxo-23-oxa-16λ6-thia-1,17-diazahexacyclo[17.15.2.03,6.011,15.022,35.025,30]hexatriaconta-19(36),20,22(35),25(30),26,28-hexaen-18-one
CID 166674127
(19R,22R,23S,24E,28R)-10-chloro-28-ethyl-29,29-dioxo-23-[(3S)-2-oxooxolan-3-yl]oxy-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one
CID 166674135
(19R,22R,23S,24E,28R)-10-chloro-28-ethyl-23-hydroxy-22-methyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one
CID 166673783
(19R,22R,23S)-10-chloro-23-hydroxy-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazahexacyclo[15.14.2.126,28.04,33.07,12.019,22]tetratriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
CID 166673677
(3R,6R,7S,8E,11R)-29-chloro-7-hydroxy-17,17-dioxo-13,24-dioxa-17λ6-thia-1,18-diazahexacyclo[18.15.2.03,6.011,16.023,36.026,31]heptatriaconta-8,20(37),21,23(36),26(31),27,29-heptaen-19-one
CID 166674728
(19R,22R,23S,24E,26R,28R)-10-chloro-28-ethyl-23-(2-methoxyethoxy)-26-methyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one
CID 166675046
(19R,22R,23S,24E,28R)-10-chloro-28-(2-hydroxyethyl)-23-methoxy-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one
CID 166674809
(19R,22R,23R,25Z,28R)-10-chloro-23-hydroxy-29,29-dioxo-28-propan-2-yl-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,25-heptaen-31-one
CID 166675267

Frequently Asked Questions

What is the IUPAC name of (19R,22R,28S)-10-chloro-28-ethyl-29,29-dioxo-5,24-dioxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one?
The IUPAC name of (19R,22R,28S)-10-chloro-28-ethyl-29,29-dioxo-5,24-dioxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one (CID 166675297) is (19R,22R,28S)-10-chloro-28-ethyl-29,29-dioxo-5,24-dioxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one.
What is the SMILES notation for (19R,22R,28S)-10-chloro-28-ethyl-29,29-dioxo-5,24-dioxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one?
The canonical SMILES for (19R,22R,28S)-10-chloro-28-ethyl-29,29-dioxo-5,24-dioxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one is CC[C@H]1CCCOC[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.
What is the InChIKey of (19R,22R,28S)-10-chloro-28-ethyl-29,29-dioxo-5,24-dioxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one?
The InChIKey is HDGKKOYKICNRSX-DPZBCOQUSA-N. The full InChI is InChI=1S/C30H39ClN2O5S/c1-2-27-7-5-15-37-19-24-9-8-23(24)18-33-14-4-3-6-21-16-26(31)12-10-25(21)20-38-29-13-11-22(17-28(29)33)30(34)32-39(27,35)36/h10-13,16-17,23-24,27H,2-9,14-15,18-20H2,1H3,(H,32,34)/t23-,24-,27-/m0/s1.
What are the key properties of (19R,22R,28S)-10-chloro-28-ethyl-29,29-dioxo-5,24-dioxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one?
(19R,22R,28S)-10-chloro-28-ethyl-29,29-dioxo-5,24-dioxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one has a molecular weight of 575.17 g/mol, XLogP of 5.74, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (19R,22R,28S)-10-chloro-28-ethyl-29,29-dioxo-5,24-dioxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one is sourced from PubChem (CID 166675297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).