(19R,22R,23R,27S,28R)-10-chloro-23-[5-(2,2-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-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

C40H56ClN3O6S — CID 163969710

IUPAC(19R,22R,23R,27S,28R)-10-chloro-23-[5-(2,2-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-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
SMILESC[C@@H]1[C@@H](C)CCC[C@@H](C2OCC(N3CCC3(C)C)CO2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C40H56ClN3O6S/c1-26-8-7-10-35(39-49-24-33(25-50-39)44-19-17-40(44,3)4)34-15-12-30(34)22-43-18-6-5-9-28-20-32(41)14-11-31(28)23-48-37-16-13-29(21-36(37)43)38(45)42-51(46,47)27(26)2/h11,13-14,16,20-21,26-27,30,33-35,39H,5-10,12,15,17-19,22-25H2,1-4H3,(H,42,45)/t26-,27+,30-,33?,34+,35+,39?/m0/s1
InChIKeySOXXWMIRHKFZOI-PGPZCAMMSA-N
MW742.42 g/mol
LogP7.20
Rot. Bonds2

About (19R,22R,23R,27S,28R)-10-chloro-23-[5-(2,2-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-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

(19R,22R,23R,27S,28R)-10-chloro-23-[5-(2,2-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-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 (PubChem CID 163969710) has the molecular formula C40H56ClN3O6S and a molecular weight of 742.42 g/mol. Its IUPAC name is (19R,22R,23R,27S,28R)-10-chloro-23-[5-(2,2-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-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.

Molecular Properties

Compound Name(19R,22R,23R,27S,28R)-10-chloro-23-[5-(2,2-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-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
PubChem CID163969710
Molecular FormulaC40H56ClN3O6S
Molecular Weight742.42 g/mol
Exact Mass741.36
IUPAC Name(19R,22R,23R,27S,28R)-10-chloro-23-[5-(2,2-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-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
SMILESC[C@@H]1[C@@H](C)CCC[C@@H](C2OCC(N3CCC3(C)C)CO2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C40H56ClN3O6S/c1-26-8-7-10-35(39-49-24-33(25-50-39)44-19-17-40(44,3)4)34-15-12-30(34)22-43-18-6-5-9-28-20-32(41)14-11-31(28)23-48-37-16-13-29(21-36(37)43)38(45)42-51(46,47)27(26)2/h11,13-14,16,20-21,26-27,30,33-35,39H,5-10,12,15,17-19,22-25H2,1-4H3,(H,42,45)/t26-,27+,30-,33?,34+,35+,39?/m0/s1
InChIKeySOXXWMIRHKFZOI-PGPZCAMMSA-N
XLogP7.20
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.42
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (19R,22R,23R,27S,28R)-10-chloro-23-[5-(2,2-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(19R,22R,23R,27S,28R)-10-chloro-23-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-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 142532522
(19R,22R,23S,27S,28R)-10-chloro-23-[5-(3-hydroxyazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-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 142532528
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(2,2-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(2,2-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3-hydroxyazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-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-16(25),17,19(24)-triene]-15'-one
CID 159016780
(19R,22R,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-5-(hydroxymethyl)-1,3-dioxan-2-yl]-27,28-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 142532727
(19R,22R,23S,24E,27S,28R)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27,28-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 142532628
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(dimethylamino)-1,3-dioxan-2-yl]-7',11',12'-trimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(2,2-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(2,2-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-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-16(25),17,19(24)-triene]-15'-one
CID 161409226
(19R,22R,23R,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-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-hexaen-31-one
CID 163676265
bis((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-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-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-[5-(3,3-difluoroazetidin-1-yl)-1,3-dioxan-2-yl]-11',12'-dimethyl-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-16(25),17,19(24)-triene]-15'-one
CID 159783038
(19R,22R,23R,25S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-25-morpholin-4-yl-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 166673795
(19R,22R,23R,26S,27S)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-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-hexaen-31-one
CID 142532739
(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]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-hexaen-31-one
CID 148857137
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(5-methoxy-1,3-dioxan-2-yl)-11',12'-dimethyl-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-16(25),17,19(24)-triene]-15'-one
CID 155640440

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23R,27S,28R)-10-chloro-23-[5-(2,2-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-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?
The IUPAC name of (19R,22R,23R,27S,28R)-10-chloro-23-[5-(2,2-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-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 163969710) is (19R,22R,23R,27S,28R)-10-chloro-23-[5-(2,2-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-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.
What is the SMILES notation for (19R,22R,23R,27S,28R)-10-chloro-23-[5-(2,2-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-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?
The canonical SMILES for (19R,22R,23R,27S,28R)-10-chloro-23-[5-(2,2-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-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 is C[C@@H]1[C@@H](C)CCC[C@@H](C2OCC(N3CCC3(C)C)CO2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.
What is the InChIKey of (19R,22R,23R,27S,28R)-10-chloro-23-[5-(2,2-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-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?
The InChIKey is SOXXWMIRHKFZOI-PGPZCAMMSA-N. The full InChI is InChI=1S/C40H56ClN3O6S/c1-26-8-7-10-35(39-49-24-33(25-50-39)44-19-17-40(44,3)4)34-15-12-30(34)22-43-18-6-5-9-28-20-32(41)14-11-31(28)23-48-37-16-13-29(21-36(37)43)38(45)42-51(46,47)27(26)2/h11,13-14,16,20-21,26-27,30,33-35,39H,5-10,12,15,17-19,22-25H2,1-4H3,(H,42,45)/t26-,27+,30-,33?,34+,35+,39?/m0/s1.
What are the key properties of (19R,22R,23R,27S,28R)-10-chloro-23-[5-(2,2-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-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?
(19R,22R,23R,27S,28R)-10-chloro-23-[5-(2,2-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-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 has a molecular weight of 742.42 g/mol, XLogP of 7.20, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19R,22R,23R,27S,28R)-10-chloro-23-[5-(2,2-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-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 is sourced from PubChem (CID 163969710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).