(19R,22R,23S,24E)-10-chloro-23-hydroxy-27-methyl-31,31-dioxospiro[5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-28,1'-cyclobutane]-29-one

C32H40ClN3O5S — CID 167299254

IUPAC(19R,22R,23S,24E)-10-chloro-23-hydroxy-27-methyl-31,31-dioxospiro[5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-28,1'-cyclobutane]-29-one
SMILESCN1C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)S(=O)(=O)NC(=O)C12CCC2
InChIInChI=1S/C32H40ClN3O5S/c1-35-16-4-7-29(37)27-12-9-23(27)20-36-17-3-2-6-22-18-25(33)10-8-24(22)21-41-30-13-11-26(19-28(30)36)42(39,40)34-31(38)32(35)14-5-15-32/h4,7-8,10-11,13,18-19,23,27,29,37H,2-3,5-6,9,12,14-17,20-21H2,1H3,(H,34,38)/b7-4-/t23-,27+,29-/m0/s1
InChIKeyPCWZHOULEOSXPD-GEFCKTOSSA-N
MW614.21 g/mol
LogP4.68
Rot. Bonds

About (19R,22R,23S,24E)-10-chloro-23-hydroxy-27-methyl-31,31-dioxospiro[5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-28,1'-cyclobutane]-29-one

(19R,22R,23S,24E)-10-chloro-23-hydroxy-27-methyl-31,31-dioxospiro[5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-28,1'-cyclobutane]-29-one (PubChem CID 167299254) has the molecular formula C32H40ClN3O5S and a molecular weight of 614.21 g/mol. Its IUPAC name is (19R,22R,23S,24E)-10-chloro-23-hydroxy-27-methyl-31,31-dioxospiro[5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-28,1'-cyclobutane]-29-one.

Molecular Properties

Compound Name(19R,22R,23S,24E)-10-chloro-23-hydroxy-27-methyl-31,31-dioxospiro[5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-28,1'-cyclobutane]-29-one
PubChem CID167299254
Molecular FormulaC32H40ClN3O5S
Molecular Weight614.21 g/mol
Exact Mass613.24
IUPAC Name(19R,22R,23S,24E)-10-chloro-23-hydroxy-27-methyl-31,31-dioxospiro[5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-28,1'-cyclobutane]-29-one
SMILESCN1C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)S(=O)(=O)NC(=O)C12CCC2
InChIInChI=1S/C32H40ClN3O5S/c1-35-16-4-7-29(37)27-12-9-23(27)20-36-17-3-2-6-22-18-25(33)10-8-24(22)21-41-30-13-11-26(19-28(30)36)42(39,40)34-31(38)32(35)14-5-15-32/h4,7-8,10-11,13,18-19,23,27,29,37H,2-3,5-6,9,12,14-17,20-21H2,1H3,(H,34,38)/b7-4-/t23-,27+,29-/m0/s1
InChIKeyPCWZHOULEOSXPD-GEFCKTOSSA-N
XLogP4.68
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.21
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (19R,22R,23S,24E)-10-chloro-23-hydroxy-27-methyl-31,31-dioxospiro[5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-28,1'-cyclobutane]-29-one with MolForge

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Related Compounds

[(19R,22R,23S,24E)-10-chloro-27,28,28-trimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N-ethylcarbamate
CID 167299302
(19R,22R,23R,24E,27S,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-27-methyl-31,31-dioxo-5-oxa-31λ6-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-29-one
CID 163509688
ethyl N-[(19R,22R,23R,24E)-10-chloro-27,28,28-trimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl]-N-methylcarbamate
CID 146595600
[(19R,22R,23S,24E)-10-chloro-28,28-dimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N,N-dimethylcarbamate
CID 146595757
(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
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
(19S,22R,26E,28R)-10-chloro-24,28-dimethyl-23,23,31,31-tetraoxo-5-oxa-23λ6,31λ6-dithia-17,24,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,26-heptaen-29-one
CID 146595864
(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-hydroxy-12',12'-dimethyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,11,14-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one
CID 146545192
(19R,22R,23S,24E)-10-chloro-23-[2-(diethylamino)ethoxy]-28,28-dimethyl-31,31-dioxo-5,27-dioxa-31λ6-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-29-one
CID 167299349
US11130769, Ex. No. 241
CID 146596034
(19R,22R,23S,24E,27R,28S)-10-chloro-28-cyclobutyl-23-hydroxy-27-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 126732578
(19R,22R,23S,24E,27R,28R)-10-chloro-23-hydroxy-27-methyl-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),8,10,24-heptaen-31-one
CID 126548587

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23S,24E)-10-chloro-23-hydroxy-27-methyl-31,31-dioxospiro[5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-28,1'-cyclobutane]-29-one?
The IUPAC name of (19R,22R,23S,24E)-10-chloro-23-hydroxy-27-methyl-31,31-dioxospiro[5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-28,1'-cyclobutane]-29-one (CID 167299254) is (19R,22R,23S,24E)-10-chloro-23-hydroxy-27-methyl-31,31-dioxospiro[5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-28,1'-cyclobutane]-29-one.
What is the SMILES notation for (19R,22R,23S,24E)-10-chloro-23-hydroxy-27-methyl-31,31-dioxospiro[5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-28,1'-cyclobutane]-29-one?
The canonical SMILES for (19R,22R,23S,24E)-10-chloro-23-hydroxy-27-methyl-31,31-dioxospiro[5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-28,1'-cyclobutane]-29-one is CN1C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)S(=O)(=O)NC(=O)C12CCC2.
What is the InChIKey of (19R,22R,23S,24E)-10-chloro-23-hydroxy-27-methyl-31,31-dioxospiro[5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-28,1'-cyclobutane]-29-one?
The InChIKey is PCWZHOULEOSXPD-GEFCKTOSSA-N. The full InChI is InChI=1S/C32H40ClN3O5S/c1-35-16-4-7-29(37)27-12-9-23(27)20-36-17-3-2-6-22-18-25(33)10-8-24(22)21-41-30-13-11-26(19-28(30)36)42(39,40)34-31(38)32(35)14-5-15-32/h4,7-8,10-11,13,18-19,23,27,29,37H,2-3,5-6,9,12,14-17,20-21H2,1H3,(H,34,38)/b7-4-/t23-,27+,29-/m0/s1.
What are the key properties of (19R,22R,23S,24E)-10-chloro-23-hydroxy-27-methyl-31,31-dioxospiro[5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-28,1'-cyclobutane]-29-one?
(19R,22R,23S,24E)-10-chloro-23-hydroxy-27-methyl-31,31-dioxospiro[5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-28,1'-cyclobutane]-29-one has a molecular weight of 614.21 g/mol, XLogP of 4.68, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (19R,22R,23S,24E)-10-chloro-23-hydroxy-27-methyl-31,31-dioxospiro[5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-28,1'-cyclobutane]-29-one is sourced from PubChem (CID 167299254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).