(19R,22R,23S,28R)-10-chloro-23-hydroxy-23,28-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

C31H41ClN2O5S — CID 138669838

IUPAC(19R,22R,23S,28R)-10-chloro-23-hydroxy-23,28-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]1CCCC[C@](C)(O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C31H41ClN2O5S/c1-21-7-3-5-15-31(2,36)27-13-10-24(27)19-34-16-6-4-8-22-17-26(32)12-9-25(22)20-39-29-14-11-23(18-28(29)34)30(35)33-40(21,37)38/h9,11-12,14,17-18,21,24,27,36H,3-8,10,13,15-16,19-20H2,1-2H3,(H,33,35)/t21-,24+,27-,31+/m1/s1
InChIKeyOKHGHDZNYNALLT-GMNMABJVSA-N
MW589.20 g/mol
LogP5.86
Rot. Bonds

About (19R,22R,23S,28R)-10-chloro-23-hydroxy-23,28-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,23S,28R)-10-chloro-23-hydroxy-23,28-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 138669838) has the molecular formula C31H41ClN2O5S and a molecular weight of 589.20 g/mol. Its IUPAC name is (19R,22R,23S,28R)-10-chloro-23-hydroxy-23,28-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,23S,28R)-10-chloro-23-hydroxy-23,28-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 CID138669838
Molecular FormulaC31H41ClN2O5S
Molecular Weight589.20 g/mol
Exact Mass588.24
IUPAC Name(19R,22R,23S,28R)-10-chloro-23-hydroxy-23,28-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]1CCCC[C@](C)(O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C31H41ClN2O5S/c1-21-7-3-5-15-31(2,36)27-13-10-24(27)19-34-16-6-4-8-22-17-26(32)12-9-25(22)20-39-29-14-11-23(18-28(29)34)30(35)33-40(21,37)38/h9,11-12,14,17-18,21,24,27,36H,3-8,10,13,15-16,19-20H2,1-2H3,(H,33,35)/t21-,24+,27-,31+/m1/s1
InChIKeyOKHGHDZNYNALLT-GMNMABJVSA-N
XLogP5.86
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.20
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (19R,22R,23S,28R)-10-chloro-23-hydroxy-23,28-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

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Related Compounds

(3'R,4S,6'R,7'S,12'R)-7-chloro-7'-hydroxy-7',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 138669841
(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,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
(2S)-2-[(19R,22R,23R,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-dimethylpropanamide
CID 138670325
(19R,22R,23S,28R)-10-chloro-28-ethyl-23-methoxy-23-(methoxymethyl)-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 138669198
(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
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,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
(2S,19'R,22'R,27'S,28'R)-10'-chloro-27',28'-dimethyl-29',29'-dioxospiro[1,3-oxathiolane-2,23'-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-hexaene]-31'-one
CID 138668555
(19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(trifluoromethyl)-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 149062232
(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
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(19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-[(2R)-3-oxomorpholin-2-yl]-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 163433563

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23S,28R)-10-chloro-23-hydroxy-23,28-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,23S,28R)-10-chloro-23-hydroxy-23,28-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 138669838) is (19R,22R,23S,28R)-10-chloro-23-hydroxy-23,28-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,23S,28R)-10-chloro-23-hydroxy-23,28-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,23S,28R)-10-chloro-23-hydroxy-23,28-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]1CCCC[C@](C)(O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.
What is the InChIKey of (19R,22R,23S,28R)-10-chloro-23-hydroxy-23,28-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 OKHGHDZNYNALLT-GMNMABJVSA-N. The full InChI is InChI=1S/C31H41ClN2O5S/c1-21-7-3-5-15-31(2,36)27-13-10-24(27)19-34-16-6-4-8-22-17-26(32)12-9-25(22)20-39-29-14-11-23(18-28(29)34)30(35)33-40(21,37)38/h9,11-12,14,17-18,21,24,27,36H,3-8,10,13,15-16,19-20H2,1-2H3,(H,33,35)/t21-,24+,27-,31+/m1/s1.
What are the key properties of (19R,22R,23S,28R)-10-chloro-23-hydroxy-23,28-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,23S,28R)-10-chloro-23-hydroxy-23,28-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 589.20 g/mol, XLogP of 5.86, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (19R,22R,23S,28R)-10-chloro-23-hydroxy-23,28-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 138669838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).