(19R,22R,23R,24E,27S,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-27-methyl-31,31-dioxo-5-oxa-31λ6-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-29-one

C32H41ClN2O6S — CID 163509688

IUPAC(19R,22R,23R,24E,27S,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-27-methyl-31,31-dioxo-5-oxa-31λ6-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-29-one
SMILESCOC[C@H]1C(=O)NS(=O)(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]2[C@H](O)/C=C\C[C@@H]1C
InChIInChI=1S/C32H41ClN2O6S/c1-21-6-5-8-30(36)27-13-10-23(27)18-35-15-4-3-7-22-16-25(33)11-9-24(22)19-41-31-14-12-26(17-29(31)35)42(38,39)34-32(37)28(21)20-40-2/h5,8-9,11-12,14,16-17,21,23,27-28,30,36H,3-4,6-7,10,13,15,18-20H2,1-2H3,(H,34,37)/b8-5-/t21-,23-,27+,28+,30+/m0/s1
InChIKeyDBQLUCAADDUIEH-CGTHWFNJSA-N
MW617.21 g/mol
LogP5.11
Rot. Bonds2

About (19R,22R,23R,24E,27S,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-27-methyl-31,31-dioxo-5-oxa-31λ6-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-29-one

(19R,22R,23R,24E,27S,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-27-methyl-31,31-dioxo-5-oxa-31λ6-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-29-one (PubChem CID 163509688) has the molecular formula C32H41ClN2O6S and a molecular weight of 617.21 g/mol. Its IUPAC name is (19R,22R,23R,24E,27S,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-27-methyl-31,31-dioxo-5-oxa-31λ6-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-29-one.

Molecular Properties

Compound Name(19R,22R,23R,24E,27S,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-27-methyl-31,31-dioxo-5-oxa-31λ6-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-29-one
PubChem CID163509688
Molecular FormulaC32H41ClN2O6S
Molecular Weight617.21 g/mol
Exact Mass616.24
IUPAC Name(19R,22R,23R,24E,27S,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-27-methyl-31,31-dioxo-5-oxa-31λ6-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-29-one
SMILESCOC[C@H]1C(=O)NS(=O)(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]2[C@H](O)/C=C\C[C@@H]1C
InChIInChI=1S/C32H41ClN2O6S/c1-21-6-5-8-30(36)27-13-10-23(27)18-35-15-4-3-7-22-16-25(33)11-9-24(22)19-41-31-14-12-26(17-29(31)35)42(38,39)34-32(37)28(21)20-40-2/h5,8-9,11-12,14,16-17,21,23,27-28,30,36H,3-4,6-7,10,13,15,18-20H2,1-2H3,(H,34,37)/b8-5-/t21-,23-,27+,28+,30+/m0/s1
InChIKeyDBQLUCAADDUIEH-CGTHWFNJSA-N
XLogP5.11
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.21
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (19R,22R,23R,24E,27S,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-27-methyl-31,31-dioxo-5-oxa-31λ6-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-29-one with MolForge

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Related Compounds

(19R,22R,23S,24E)-10-chloro-23-hydroxy-27-methyl-31,31-dioxospiro[5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-28,1'-cyclobutane]-29-one
CID 167299254
(19R,22R,23S,24E,27R)-10-chloro-27-ethyl-23-hydroxy-28,28-dioxo-5-oxa-28λ6-thia-17,29-diazapentacyclo[15.13.2.04,32.07,12.019,22]dotriaconta-1(31),2,4(32),7(12),8,10,24-heptaen-30-one
CID 166674752
(3'R,4S,6'R,7'S,8'E,11'S,12'S)-6-chloro-7'-methoxy-12'-(methoxymethyl)-11'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-13'-one
CID 146595516
(19R,22R,23S,24E,27R,28S)-10-chloro-28-cyclobutyl-23-hydroxy-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 126732578
(19R,22R,23S,24E,27R,28R)-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-28-propan-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),8,10,24-heptaen-31-one
CID 126548587
(19R,22R,23S,24E,27S)-10-chloro-23-hydroxy-27-methyl-28-(2-methylpropyl)-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 126548923
(19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-27-methyl-28-(2-methylpropyl)-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 126732654
(19R,22R,23S,24E,26R,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-26-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 166675162
(22R,23S,24E,27R,28S)-28-benzyl-10-chloro-23-hydroxy-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 166674946
(19R,22R,23S,24E,27S,28R)-10-chloro-23-[(1-hydroxycyclobutyl)methyl]-23-methoxy-27,28-dimethyl-31,31-dioxo-5-oxa-31λ6-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-29-one
CID 146595682
(3R,6R,7S,8E,11R)-29-chloro-7-hydroxy-17,17-dioxo-13,24-dioxa-17λ6-thia-1,18-diazahexacyclo[18.15.2.03,6.011,16.023,36.026,31]heptatriaconta-8,20(37),21,23(36),26(31),27,29-heptaen-19-one
CID 166674728
(19R,22R,24E,27S)-10-chloro-23-hydroxy-28-(3-methoxycyclobutyl)-27-methyl-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-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 166674600

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23R,24E,27S,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-27-methyl-31,31-dioxo-5-oxa-31λ6-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-29-one?
The IUPAC name of (19R,22R,23R,24E,27S,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-27-methyl-31,31-dioxo-5-oxa-31λ6-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-29-one (CID 163509688) is (19R,22R,23R,24E,27S,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-27-methyl-31,31-dioxo-5-oxa-31λ6-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-29-one.
What is the SMILES notation for (19R,22R,23R,24E,27S,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-27-methyl-31,31-dioxo-5-oxa-31λ6-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-29-one?
The canonical SMILES for (19R,22R,23R,24E,27S,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-27-methyl-31,31-dioxo-5-oxa-31λ6-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-29-one is COC[C@H]1C(=O)NS(=O)(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]2[C@H](O)/C=C\C[C@@H]1C.
What is the InChIKey of (19R,22R,23R,24E,27S,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-27-methyl-31,31-dioxo-5-oxa-31λ6-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-29-one?
The InChIKey is DBQLUCAADDUIEH-CGTHWFNJSA-N. The full InChI is InChI=1S/C32H41ClN2O6S/c1-21-6-5-8-30(36)27-13-10-23(27)18-35-15-4-3-7-22-16-25(33)11-9-24(22)19-41-31-14-12-26(17-29(31)35)42(38,39)34-32(37)28(21)20-40-2/h5,8-9,11-12,14,16-17,21,23,27-28,30,36H,3-4,6-7,10,13,15,18-20H2,1-2H3,(H,34,37)/b8-5-/t21-,23-,27+,28+,30+/m0/s1.
What are the key properties of (19R,22R,23R,24E,27S,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-27-methyl-31,31-dioxo-5-oxa-31λ6-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-29-one?
(19R,22R,23R,24E,27S,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-27-methyl-31,31-dioxo-5-oxa-31λ6-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-29-one has a molecular weight of 617.21 g/mol, XLogP of 5.11, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (19R,22R,23R,24E,27S,28S)-10-chloro-23-hydroxy-28-(methoxymethyl)-27-methyl-31,31-dioxo-5-oxa-31λ6-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-29-one is sourced from PubChem (CID 163509688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).