(19R,22R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(piperazin-1-ylmethyl)-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

C36H51ClN4O5S — CID 174035272

IUPAC(19R,22R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(piperazin-1-ylmethyl)-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)CCCC(O)(CN2CCNCC2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C36H51ClN4O5S/c1-25-6-5-14-36(43,24-40-18-15-38-16-19-40)32-12-9-29(32)22-41-17-4-3-7-27-20-31(37)11-8-30(27)23-46-34-13-10-28(21-33(34)41)35(42)39-47(44,45)26(25)2/h8,10-11,13,20-21,25-26,29,32,38,43H,3-7,9,12,14-19,22-24H2,1-2H3,(H,39,42)/t25-,26+,29-,32+,36?/m0/s1
InChIKeyNQFBCVFUVUJAIE-IRUVRFHKSA-N
MW687.35 g/mol
LogP4.99
Rot. Bonds2

About (19R,22R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(piperazin-1-ylmethyl)-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,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(piperazin-1-ylmethyl)-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 174035272) has the molecular formula C36H51ClN4O5S and a molecular weight of 687.35 g/mol. Its IUPAC name is (19R,22R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(piperazin-1-ylmethyl)-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,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(piperazin-1-ylmethyl)-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 CID174035272
Molecular FormulaC36H51ClN4O5S
Molecular Weight687.35 g/mol
Exact Mass686.33
IUPAC Name(19R,22R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(piperazin-1-ylmethyl)-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)CCCC(O)(CN2CCNCC2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C36H51ClN4O5S/c1-25-6-5-14-36(43,24-40-18-15-38-16-19-40)32-12-9-29(32)22-41-17-4-3-7-27-20-31(37)11-8-30(27)23-46-34-13-10-28(21-33(34)41)35(42)39-47(44,45)26(25)2/h8,10-11,13,20-21,25-26,29,32,38,43H,3-7,9,12,14-19,22-24H2,1-2H3,(H,39,42)/t25-,26+,29-,32+,36?/m0/s1
InChIKeyNQFBCVFUVUJAIE-IRUVRFHKSA-N
XLogP4.99
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.35
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (19R,22R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(piperazin-1-ylmethyl)-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,23S,27S,28R)-10-chloro-23-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-23-hydroxy-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 152945111
(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,23R,27S,28R)-10-chloro-23-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-23-hydroxy-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 147583520
(19R,22R,23R,27S,28R)-10-chloro-23-[(3,3-difluoroazetidin-1-yl)methyl]-23-hydroxy-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 146918198
(19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(2-oxo-2-pyrrolidin-1-ylethyl)-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 138743699
(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,27S,28R)-10-chloro-23-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-23-hydroxy-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 146842806
(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-(imidazol-1-ylmethyl)-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 142443930
2-[(19R,22R,23S,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-23-yl]-N,N-diethylacetamide
CID 138668623
(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
(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,27S,28R)-23-[[(9aS)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-10-chloro-23-hydroxy-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 146790452

Frequently Asked Questions

What is the IUPAC name of (19R,22R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(piperazin-1-ylmethyl)-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,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(piperazin-1-ylmethyl)-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 174035272) is (19R,22R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(piperazin-1-ylmethyl)-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,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(piperazin-1-ylmethyl)-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,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(piperazin-1-ylmethyl)-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)CCCC(O)(CN2CCNCC2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.
What is the InChIKey of (19R,22R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(piperazin-1-ylmethyl)-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 NQFBCVFUVUJAIE-IRUVRFHKSA-N. The full InChI is InChI=1S/C36H51ClN4O5S/c1-25-6-5-14-36(43,24-40-18-15-38-16-19-40)32-12-9-29(32)22-41-17-4-3-7-27-20-31(37)11-8-30(27)23-46-34-13-10-28(21-33(34)41)35(42)39-47(44,45)26(25)2/h8,10-11,13,20-21,25-26,29,32,38,43H,3-7,9,12,14-19,22-24H2,1-2H3,(H,39,42)/t25-,26+,29-,32+,36?/m0/s1.
What are the key properties of (19R,22R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(piperazin-1-ylmethyl)-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,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(piperazin-1-ylmethyl)-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 687.35 g/mol, XLogP of 4.99, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19R,22R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(piperazin-1-ylmethyl)-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 174035272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).