(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

C34H43ClN2O5S — CID 126732578

IUPAC(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
SMILESC[C@@H]1C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS(=O)(=O)[C@@H]1C1CCC1
InChIInChI=1S/C34H43ClN2O5S/c1-22-6-4-10-31(38)29-15-12-26(29)20-37-17-3-2-7-24-18-28(35)14-11-27(24)21-42-32-16-13-25(19-30(32)37)34(39)36-43(40,41)33(22)23-8-5-9-23/h4,10-11,13-14,16,18-19,22-23,26,29,31,33,38H,2-3,5-9,12,15,17,20-21H2,1H3,(H,36,39)/b10-4-/t22-,26+,29-,31+,33+/m1/s1
InChIKeyADHVOVKLCXCIEI-CLARDRSISA-N
MW627.25 g/mol
LogP6.27
Rot. Bonds1

About (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

(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 (PubChem CID 126732578) has the molecular formula C34H43ClN2O5S and a molecular weight of 627.25 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126732578
Molecular FormulaC34H43ClN2O5S
Molecular Weight627.25 g/mol
Exact Mass626.26
IUPAC Name(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
SMILESC[C@@H]1C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS(=O)(=O)[C@@H]1C1CCC1
InChIInChI=1S/C34H43ClN2O5S/c1-22-6-4-10-31(38)29-15-12-26(29)20-37-17-3-2-7-24-18-28(35)14-11-27(24)21-42-32-16-13-25(19-30(32)37)34(39)36-43(40,41)33(22)23-8-5-9-23/h4,10-11,13-14,16,18-19,22-23,26,29,31,33,38H,2-3,5-9,12,15,17,20-21H2,1H3,(H,36,39)/b10-4-/t22-,26+,29-,31+,33+/m1/s1
InChIKeyADHVOVKLCXCIEI-CLARDRSISA-N
XLogP6.27
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.25
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,24E,27S)-10-chloro-23-hydroxy-27-methyl-28-(2-methylpropyl)-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 126548923
(19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-27-methyl-28-(2-methylpropyl)-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 126732654
(22R,23S,24E,27R,28S)-28-benzyl-10-chloro-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 166674946
(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
(3'R,4S,6'R,7'S,8'E,11'S,12'S)-7-chloro-12'-cyclobutyl-7'-hydroxy-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
CID 118910225
(3R,6R,7S,8E,10S,14R,36S)-27-chloro-7-hydroxy-36-methyl-15,15-dioxo-22-oxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.110,14.03,6.021,34.024,29]hexatriaconta-8,18(35),19,21(34),24(29),25,27-heptaen-17-one
CID 166673790
(19R,22S,23R,24E,26R,27R)-10-chloro-23-hydroxy-26,27-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),8,10,24-heptaen-31-one
CID 166675187
(3R,6R,7S,8E,10R,14S)-27-chloro-7-hydroxy-15,15-dioxo-22-oxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.110,14.03,6.021,34.024,29]hexatriaconta-8,18(35),19,21(34),24(29),25,27-heptaen-17-one
CID 166675276
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
(19R,22R,23S,24E,26R,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-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 166675162

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS(=O)(=O)[C@@H]1C1CCC1.
What is the InChIKey of (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?
The InChIKey is ADHVOVKLCXCIEI-CLARDRSISA-N. The full InChI is InChI=1S/C34H43ClN2O5S/c1-22-6-4-10-31(38)29-15-12-26(29)20-37-17-3-2-7-24-18-28(35)14-11-27(24)21-42-32-16-13-25(19-30(32)37)34(39)36-43(40,41)33(22)23-8-5-9-23/h4,10-11,13-14,16,18-19,22-23,26,29,31,33,38H,2-3,5-9,12,15,17,20-21H2,1H3,(H,36,39)/b10-4-/t22-,26+,29-,31+,33+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 627.25 g/mol, XLogP of 6.27, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126732578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).