(19R,22R,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one

C36H51ClN4O6S — CID 142532496

IUPAC(19R,22R,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[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(N(C)C)CO2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(nc32)C(=O)NS1(=O)=O
InChIInChI=1S/C36H51ClN4O6S/c1-23-8-7-10-31(36-46-21-29(22-47-36)40(3)4)30-14-12-26(30)19-41-17-6-5-9-25-18-28(37)13-11-27(25)20-45-33-16-15-32(38-34(33)41)35(42)39-48(43,44)24(23)2/h11,13,15-16,18,23-24,26,29-31,36H,5-10,12,14,17,19-22H2,1-4H3,(H,39,42)/t23-,24+,26-,29?,30+,31-,36?/m0/s1
InChIKeySFMQHVPQBSIWKJ-VWDUWLEZSA-N
MW703.35 g/mol
LogP5.67
Rot. Bonds2

About (19R,22R,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[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,27S,28R)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one (PubChem CID 142532496) has the molecular formula C36H51ClN4O6S and a molecular weight of 703.35 g/mol. Its IUPAC name is (19R,22R,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[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,27S,28R)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
PubChem CID142532496
Molecular FormulaC36H51ClN4O6S
Molecular Weight703.35 g/mol
Exact Mass702.32
IUPAC Name(19R,22R,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[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(N(C)C)CO2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(nc32)C(=O)NS1(=O)=O
InChIInChI=1S/C36H51ClN4O6S/c1-23-8-7-10-31(36-46-21-29(22-47-36)40(3)4)30-14-12-26(30)19-41-17-6-5-9-25-18-28(37)13-11-27(25)20-45-33-16-15-32(38-34(33)41)35(42)39-48(43,44)24(23)2/h11,13,15-16,18,23-24,26,29-31,36H,5-10,12,14,17,19-22H2,1-4H3,(H,39,42)/t23-,24+,26-,29?,30+,31-,36?/m0/s1
InChIKeySFMQHVPQBSIWKJ-VWDUWLEZSA-N
XLogP5.67
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.35
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (19R,22R,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[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
(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
(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
(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-[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
(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,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29,31-trioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-23-carbaldehyde
CID 142443709
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-[5-[cyclopropyl(methyl)amino]-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-[cyclopropyl(methyl)amino]-1,3-dioxan-2-yl]-11',12'-dimethyl-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'R,11'S,12'R)-7-chloro-7'-[5-[3-(dimethylamino)azetidin-1-yl]-1,3-dioxan-2-yl]-11',12'-dimethyl-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
CID 162263146
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
(19R,22R,23R,24E,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-23-methoxy-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one
CID 142444289
(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

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[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,27S,28R)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one (CID 142532496) is (19R,22R,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[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,27S,28R)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[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,27S,28R)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[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(N(C)C)CO2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(nc32)C(=O)NS1(=O)=O.
What is the InChIKey of (19R,22R,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[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 SFMQHVPQBSIWKJ-VWDUWLEZSA-N. The full InChI is InChI=1S/C36H51ClN4O6S/c1-23-8-7-10-31(36-46-21-29(22-47-36)40(3)4)30-14-12-26(30)19-41-17-6-5-9-25-18-28(37)13-11-27(25)20-45-33-16-15-32(38-34(33)41)35(42)39-48(43,44)24(23)2/h11,13,15-16,18,23-24,26,29-31,36H,5-10,12,14,17,19-22H2,1-4H3,(H,39,42)/t23-,24+,26-,29?,30+,31-,36?/m0/s1.
What are the key properties of (19R,22R,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[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,27S,28R)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[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 703.35 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (19R,22R,23S,27S,28R)-10-chloro-23-[5-(dimethylamino)-1,3-dioxan-2-yl]-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30,32-triazapentacyclo[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 142532496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).