(19R,22R,23R,24E,27S,28R)-23-[(2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-10-chloro-23-methoxy-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

C42H58ClN5O6S — CID 174035073

IUPAC(19R,22R,23R,24E,27S,28R)-23-[(2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-10-chloro-23-methoxy-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
SMILESCO[C@]1(CN2CCN3CCN(C(C)=O)CC3C2)/C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
InChIInChI=1S/C42H58ClN5O6S/c1-29-8-7-16-42(53-4,28-45-18-19-46-20-21-47(31(3)49)26-37(46)25-45)38-14-11-34(38)24-48-17-6-5-9-32-22-36(43)13-10-35(32)27-54-40-15-12-33(23-39(40)48)41(50)44-55(51,52)30(29)2/h7,10,12-13,15-16,22-23,29-30,34,37-38H,5-6,8-9,11,14,17-21,24-28H2,1-4H3,(H,44,50)/b16-7-/t29-,30+,34-,37?,38+,42-/m0/s1
InChIKeyANWOMRVWJWUBHK-CYPNBULHSA-N
MW796.48 g/mol
LogP5.37
Rot. Bonds3

About (19R,22R,23R,24E,27S,28R)-23-[(2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-10-chloro-23-methoxy-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

(19R,22R,23R,24E,27S,28R)-23-[(2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-10-chloro-23-methoxy-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 (PubChem CID 174035073) has the molecular formula C42H58ClN5O6S and a molecular weight of 796.48 g/mol. Its IUPAC name is (19R,22R,23R,24E,27S,28R)-23-[(2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-10-chloro-23-methoxy-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.

Molecular Properties

Compound Name(19R,22R,23R,24E,27S,28R)-23-[(2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-10-chloro-23-methoxy-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
PubChem CID174035073
Molecular FormulaC42H58ClN5O6S
Molecular Weight796.48 g/mol
Exact Mass795.38
IUPAC Name(19R,22R,23R,24E,27S,28R)-23-[(2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-10-chloro-23-methoxy-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
SMILESCO[C@]1(CN2CCN3CCN(C(C)=O)CC3C2)/C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
InChIInChI=1S/C42H58ClN5O6S/c1-29-8-7-16-42(53-4,28-45-18-19-46-20-21-47(31(3)49)26-37(46)25-45)38-14-11-34(38)24-48-17-6-5-9-32-22-36(43)13-10-35(32)27-54-40-15-12-33(23-39(40)48)41(50)44-55(51,52)30(29)2/h7,10,12-13,15-16,22-23,29-30,34,37-38H,5-6,8-9,11,14,17-21,24-28H2,1-4H3,(H,44,50)/b16-7-/t29-,30+,34-,37?,38+,42-/m0/s1
InChIKeyANWOMRVWJWUBHK-CYPNBULHSA-N
XLogP5.37
TPSA111.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.48
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (19R,22R,23R,24E,27S,28R)-23-[(2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-10-chloro-23-methoxy-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 with MolForge

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Related Compounds

(19R,22R,23S,24E,27S,28R)-23-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-10-chloro-23-methoxy-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 146649984
(19R,22R,23S,24E,27S,28R)-23-[[(9aS)-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-8-yl]methyl]-10-chloro-23-methoxy-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 147498477
(19R,22R,23R,24E,27S,28R)-23-[[(8S,9aS)-8-fluoro-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-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 142444469
(19R,22R,23R,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-23-[(3-morpholin-4-ylazetidin-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 146649617
(19R,22R,23S,24E,27S,28R)-23-[[(9aS)-8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-10-chloro-23-methoxy-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 148787832
(19R,22R,23R,24E,27S,28R)-10-chloro-23-[(4-ethylpiperazin-1-yl)methyl]-23-methoxy-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 146650135
(19R,22R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-23-[[4-(oxetan-3-ylmethyl)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 148778930
(19R,22R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-23-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-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 142443749
(19R,22R,23S,24E,27S,28R)-10-chloro-23-ethyl-23-methoxy-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 138743032
(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
(19R,22R,23S,24E,27S,28R)-10-chloro-23-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-ylmethyl)-23-methoxy-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 142444943
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxo-7'-[(2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]spiro[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 140924905

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23R,24E,27S,28R)-23-[(2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-10-chloro-23-methoxy-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?
The IUPAC name of (19R,22R,23R,24E,27S,28R)-23-[(2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-10-chloro-23-methoxy-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 174035073) is (19R,22R,23R,24E,27S,28R)-23-[(2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-10-chloro-23-methoxy-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.
What is the SMILES notation for (19R,22R,23R,24E,27S,28R)-23-[(2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-10-chloro-23-methoxy-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?
The canonical SMILES for (19R,22R,23R,24E,27S,28R)-23-[(2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-10-chloro-23-methoxy-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 is CO[C@]1(CN2CCN3CCN(C(C)=O)CC3C2)/C=C\C[C@H](C)[C@@H](C)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,24E,27S,28R)-23-[(2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-10-chloro-23-methoxy-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?
The InChIKey is ANWOMRVWJWUBHK-CYPNBULHSA-N. The full InChI is InChI=1S/C42H58ClN5O6S/c1-29-8-7-16-42(53-4,28-45-18-19-46-20-21-47(31(3)49)26-37(46)25-45)38-14-11-34(38)24-48-17-6-5-9-32-22-36(43)13-10-35(32)27-54-40-15-12-33(23-39(40)48)41(50)44-55(51,52)30(29)2/h7,10,12-13,15-16,22-23,29-30,34,37-38H,5-6,8-9,11,14,17-21,24-28H2,1-4H3,(H,44,50)/b16-7-/t29-,30+,34-,37?,38+,42-/m0/s1.
What are the key properties of (19R,22R,23R,24E,27S,28R)-23-[(2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-10-chloro-23-methoxy-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?
(19R,22R,23R,24E,27S,28R)-23-[(2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-10-chloro-23-methoxy-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 has a molecular weight of 796.48 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (19R,22R,23R,24E,27S,28R)-23-[(2-acetyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)methyl]-10-chloro-23-methoxy-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 is sourced from PubChem (CID 174035073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).