(19R,22R,23R,27S,28R)-10-chloro-23-ethoxy-28-(2-methoxyethyl)-27-methyl-23-[[4-(oxetan-3-yl)piperazin-1-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

C43H63ClN4O7S — CID 146649522

IUPAC(19R,22R,23R,27S,28R)-10-chloro-23-ethoxy-28-(2-methoxyethyl)-27-methyl-23-[[4-(oxetan-3-yl)piperazin-1-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
SMILESCCO[C@]1(CN2CCN(C3COC3)CC2)CCC[C@H](C)[C@@H](CCOC)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
InChIInChI=1S/C43H63ClN4O7S/c1-4-55-43(30-46-19-21-47(22-20-46)37-28-53-29-37)17-7-8-31(2)41(16-23-52-3)56(50,51)45-42(49)33-12-15-40-39(25-33)48(26-34-11-14-38(34)43)18-6-5-9-32-24-36(44)13-10-35(32)27-54-40/h10,12-13,15,24-25,31,34,37-38,41H,4-9,11,14,16-23,26-30H2,1-3H3,(H,45,49)/t31-,34-,38+,41+,43-/m0/s1
InChIKeyKTBBERAOKFSTMT-NSISNADJSA-N
MW815.52 g/mol
LogP6.16
Rot. Bonds8

About (19R,22R,23R,27S,28R)-10-chloro-23-ethoxy-28-(2-methoxyethyl)-27-methyl-23-[[4-(oxetan-3-yl)piperazin-1-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

(19R,22R,23R,27S,28R)-10-chloro-23-ethoxy-28-(2-methoxyethyl)-27-methyl-23-[[4-(oxetan-3-yl)piperazin-1-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 (PubChem CID 146649522) has the molecular formula C43H63ClN4O7S and a molecular weight of 815.52 g/mol. Its IUPAC name is (19R,22R,23R,27S,28R)-10-chloro-23-ethoxy-28-(2-methoxyethyl)-27-methyl-23-[[4-(oxetan-3-yl)piperazin-1-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.

Molecular Properties

Compound Name(19R,22R,23R,27S,28R)-10-chloro-23-ethoxy-28-(2-methoxyethyl)-27-methyl-23-[[4-(oxetan-3-yl)piperazin-1-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
PubChem CID146649522
Molecular FormulaC43H63ClN4O7S
Molecular Weight815.52 g/mol
Exact Mass814.41
IUPAC Name(19R,22R,23R,27S,28R)-10-chloro-23-ethoxy-28-(2-methoxyethyl)-27-methyl-23-[[4-(oxetan-3-yl)piperazin-1-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
SMILESCCO[C@]1(CN2CCN(C3COC3)CC2)CCC[C@H](C)[C@@H](CCOC)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
InChIInChI=1S/C43H63ClN4O7S/c1-4-55-43(30-46-19-21-47(22-20-46)37-28-53-29-37)17-7-8-31(2)41(16-23-52-3)56(50,51)45-42(49)33-12-15-40-39(25-33)48(26-34-11-14-38(34)43)18-6-5-9-32-24-36(44)13-10-35(32)27-54-40/h10,12-13,15,24-25,31,34,37-38,41H,4-9,11,14,16-23,26-30H2,1-3H3,(H,45,49)/t31-,34-,38+,41+,43-/m0/s1
InChIKeyKTBBERAOKFSTMT-NSISNADJSA-N
XLogP6.16
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.52
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (19R,22R,23R,27S,28R)-10-chloro-23-ethoxy-28-(2-methoxyethyl)-27-methyl-23-[[4-(oxetan-3-yl)piperazin-1-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 with MolForge

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Related Compounds

(19R,22R,23R,24E,26S,27S)-10-chloro-23-ethoxy-26,27-dimethyl-23-[[4-(oxetan-3-yl)piperazin-1-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),8,10,24-heptaen-31-one
CID 138743928
(3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-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'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]methyl]-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'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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 160542833
(19R,22R,23R,24E,27S,28R)-23-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-10-chloro-23-methoxy-27-methyl-28-(2-morpholin-4-ylethyl)-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 138743800
(3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-propoxyspiro[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;bis((3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-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-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'S,11'S,12'R)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-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-16(25),17,19(24)-triene]-15'-one
CID 161171313
(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-[[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]methyl]-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 149403060
(19R,22R,23R,24E,27S,28R)-10-chloro-27,28-dimethyl-23-(2-methylpropoxy)-23-[[4-(oxetan-3-yl)piperazin-1-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),8,10,24-heptaen-31-one
CID 146528951
(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-ethoxy-28-(2-methoxyethyl)-19,27-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 163927978
(19R,22R,23S,24E,27S,28R)-23-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-10-chloro-28-[2-(dimethylamino)ethyl]-23-methoxy-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 138743801
(7R,8R,9E,12S,13R)-26-chloro-8-methoxy-13-(2-methoxyethyl)-12-methyl-8-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one
CID 142443026
(19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-23-[[2-methoxyethyl(methyl)amino]methyl]-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 148589955
(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-[(4-methyl-1,4-diazepan-1-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 149222766
(19R,22R,27S,28R)-10-chloro-23-hydroxy-23-[[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]methyl]-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 174035249

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23R,27S,28R)-10-chloro-23-ethoxy-28-(2-methoxyethyl)-27-methyl-23-[[4-(oxetan-3-yl)piperazin-1-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?
The IUPAC name of (19R,22R,23R,27S,28R)-10-chloro-23-ethoxy-28-(2-methoxyethyl)-27-methyl-23-[[4-(oxetan-3-yl)piperazin-1-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 146649522) is (19R,22R,23R,27S,28R)-10-chloro-23-ethoxy-28-(2-methoxyethyl)-27-methyl-23-[[4-(oxetan-3-yl)piperazin-1-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.
What is the SMILES notation for (19R,22R,23R,27S,28R)-10-chloro-23-ethoxy-28-(2-methoxyethyl)-27-methyl-23-[[4-(oxetan-3-yl)piperazin-1-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?
The canonical SMILES for (19R,22R,23R,27S,28R)-10-chloro-23-ethoxy-28-(2-methoxyethyl)-27-methyl-23-[[4-(oxetan-3-yl)piperazin-1-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 is CCO[C@]1(CN2CCN(C3COC3)CC2)CCC[C@H](C)[C@@H](CCOC)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21.
What is the InChIKey of (19R,22R,23R,27S,28R)-10-chloro-23-ethoxy-28-(2-methoxyethyl)-27-methyl-23-[[4-(oxetan-3-yl)piperazin-1-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?
The InChIKey is KTBBERAOKFSTMT-NSISNADJSA-N. The full InChI is InChI=1S/C43H63ClN4O7S/c1-4-55-43(30-46-19-21-47(22-20-46)37-28-53-29-37)17-7-8-31(2)41(16-23-52-3)56(50,51)45-42(49)33-12-15-40-39(25-33)48(26-34-11-14-38(34)43)18-6-5-9-32-24-36(44)13-10-35(32)27-54-40/h10,12-13,15,24-25,31,34,37-38,41H,4-9,11,14,16-23,26-30H2,1-3H3,(H,45,49)/t31-,34-,38+,41+,43-/m0/s1.
What are the key properties of (19R,22R,23R,27S,28R)-10-chloro-23-ethoxy-28-(2-methoxyethyl)-27-methyl-23-[[4-(oxetan-3-yl)piperazin-1-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?
(19R,22R,23R,27S,28R)-10-chloro-23-ethoxy-28-(2-methoxyethyl)-27-methyl-23-[[4-(oxetan-3-yl)piperazin-1-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 has a molecular weight of 815.52 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (19R,22R,23R,27S,28R)-10-chloro-23-ethoxy-28-(2-methoxyethyl)-27-methyl-23-[[4-(oxetan-3-yl)piperazin-1-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 is sourced from PubChem (CID 146649522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).