(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

C31H41ClN2O5S — CID 126548531

IUPAC(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
SMILESCC[C@H]1CCCC[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C31H41ClN2O5S/c1-2-26-8-3-4-9-29(35)27-14-11-23(27)19-34-16-6-5-7-21-17-25(32)13-10-24(21)20-39-30-15-12-22(18-28(30)34)31(36)33-40(26,37)38/h10,12-13,15,17-18,23,26-27,29,35H,2-9,11,14,16,19-20H2,1H3,(H,33,36)/t23-,26-,27+,29-/m0/s1
InChIKeyYJIOBVMZZQYTEH-QIBGPLTASA-N
MW589.20 g/mol
LogP5.86
Rot. Bonds1

About (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

(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 (PubChem CID 126548531) has the molecular formula C31H41ClN2O5S and a molecular weight of 589.20 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126548531
Molecular FormulaC31H41ClN2O5S
Molecular Weight589.20 g/mol
Exact Mass588.24
IUPAC Name(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
SMILESCC[C@H]1CCCC[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C31H41ClN2O5S/c1-2-26-8-3-4-9-29(35)27-14-11-23(27)19-34-16-6-5-7-21-17-25(32)13-10-24(21)20-39-30-15-12-22(18-28(30)34)31(36)33-40(26,37)38/h10,12-13,15,17-18,23,26-27,29,35H,2-9,11,14,16,19-20H2,1H3,(H,33,36)/t23-,26-,27+,29-/m0/s1
InChIKeyYJIOBVMZZQYTEH-QIBGPLTASA-N
XLogP5.86
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.20
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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)-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
(19R,22R,23R,25R,27R)-10-chloro-23-hydroxy-25,27-dimethyl-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 166675380
(19R,22R,23S,25R,27S)-10-chloro-23-hydroxy-25,27-dimethyl-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 166673982
(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
(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
(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
2-[[(19R,22R,23S,25R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-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-25-yl]-methylamino]acetic acid
CID 166674367
2-[(19R,22R,23S,24E,28S)-10-chloro-23-hydroxy-29,29,31-trioxo-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-28-yl]acetic acid
CID 166674869

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1CCCC[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.
What is the InChIKey of (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?
The InChIKey is YJIOBVMZZQYTEH-QIBGPLTASA-N. The full InChI is InChI=1S/C31H41ClN2O5S/c1-2-26-8-3-4-9-29(35)27-14-11-23(27)19-34-16-6-5-7-21-17-25(32)13-10-24(21)20-39-30-15-12-22(18-28(30)34)31(36)33-40(26,37)38/h10,12-13,15,17-18,23,26-27,29,35H,2-9,11,14,16,19-20H2,1H3,(H,33,36)/t23-,26-,27+,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 589.20 g/mol, XLogP of 5.86, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126548531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).