(24E)-10-chloro-23-hydroxy-29,29-dioxo-28-(oxolan-2-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),8,10,24-heptaen-31-one

C34H43ClN2O6S — CID 166673653

IUPAC(24E)-10-chloro-23-hydroxy-29,29-dioxo-28-(oxolan-2-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),8,10,24-heptaen-31-one
SMILESO=C1NS(=O)(=O)C(CC2CCCO2)CC/C=C\C(O)C2CCC2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32
InChIInChI=1S/C34H43ClN2O6S/c35-27-13-10-26-22-43-33-15-12-24-19-31(33)37(16-4-3-6-23(26)18-27)21-25-11-14-30(25)32(38)9-2-1-8-29(20-28-7-5-17-42-28)44(40,41)36-34(24)39/h2,9-10,12-13,15,18-19,25,28-30,32,38H,1,3-8,11,14,16-17,20-22H2,(H,36,39)/b9-2-
InChIKeyXZZVOMMSKSNMSO-MBXJOHMKSA-N
MW643.25 g/mol
LogP5.80
Rot. Bonds2

About (24E)-10-chloro-23-hydroxy-29,29-dioxo-28-(oxolan-2-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),8,10,24-heptaen-31-one

(24E)-10-chloro-23-hydroxy-29,29-dioxo-28-(oxolan-2-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),8,10,24-heptaen-31-one (PubChem CID 166673653) has the molecular formula C34H43ClN2O6S and a molecular weight of 643.25 g/mol. Its IUPAC name is (24E)-10-chloro-23-hydroxy-29,29-dioxo-28-(oxolan-2-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),8,10,24-heptaen-31-one.

Molecular Properties

Compound Name(24E)-10-chloro-23-hydroxy-29,29-dioxo-28-(oxolan-2-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),8,10,24-heptaen-31-one
PubChem CID166673653
Molecular FormulaC34H43ClN2O6S
Molecular Weight643.25 g/mol
Exact Mass642.25
IUPAC Name(24E)-10-chloro-23-hydroxy-29,29-dioxo-28-(oxolan-2-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),8,10,24-heptaen-31-one
SMILESO=C1NS(=O)(=O)C(CC2CCCO2)CC/C=C\C(O)C2CCC2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32
InChIInChI=1S/C34H43ClN2O6S/c35-27-13-10-26-22-43-33-15-12-24-19-31(33)37(16-4-3-6-23(26)18-27)21-25-11-14-30(25)32(38)9-2-1-8-29(20-28-7-5-17-42-28)44(40,41)36-34(24)39/h2,9-10,12-13,15,18-19,25,28-30,32,38H,1,3-8,11,14,16-17,20-22H2,(H,36,39)/b9-2-
InChIKeyXZZVOMMSKSNMSO-MBXJOHMKSA-N
XLogP5.80
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.25
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (24E)-10-chloro-23-hydroxy-29,29-dioxo-28-(oxolan-2-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),8,10,24-heptaen-31-one with MolForge

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Related Compounds

2-[(19R,22R,23S,24E,28S)-10-chloro-23-hydroxy-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),8,10,24-heptaen-28-yl]acetic acid
CID 166674869
2-[(19R,22R,23S,24Z,28S)-10-chloro-23-hydroxy-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),8,10,24-heptaen-28-yl]acetonitrile
CID 166674273
(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
2-[(19R,22R,23S,24E)-10-chloro-23-hydroxy-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),8,10,24-heptaen-28-yl]-N-phenylacetamide
CID 166674841
(19R,22R,24E)-10-chloro-23-hydroxy-28-(oxetan-3-ylmethyl)-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 166674131
(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,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
(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,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
(3R,6R,7S,8E,10R,14S)-27-chloro-7-hydroxy-15,15-dioxo-22-oxa-15λ6-thia-1,16-diazahexacyclo[16.15.2.110,14.03,6.021,34.024,29]hexatriaconta-8,18(35),19,21(34),24(29),25,27-heptaen-17-one
CID 166675276
(19R,22R,23S,24E,28R)-10-chloro-28-(2-hydroxyethyl)-23-methoxy-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 166674809
(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

Frequently Asked Questions

What is the IUPAC name of (24E)-10-chloro-23-hydroxy-29,29-dioxo-28-(oxolan-2-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),8,10,24-heptaen-31-one?
The IUPAC name of (24E)-10-chloro-23-hydroxy-29,29-dioxo-28-(oxolan-2-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),8,10,24-heptaen-31-one (CID 166673653) is (24E)-10-chloro-23-hydroxy-29,29-dioxo-28-(oxolan-2-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),8,10,24-heptaen-31-one.
What is the SMILES notation for (24E)-10-chloro-23-hydroxy-29,29-dioxo-28-(oxolan-2-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),8,10,24-heptaen-31-one?
The canonical SMILES for (24E)-10-chloro-23-hydroxy-29,29-dioxo-28-(oxolan-2-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),8,10,24-heptaen-31-one is O=C1NS(=O)(=O)C(CC2CCCO2)CC/C=C\C(O)C2CCC2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32.
What is the InChIKey of (24E)-10-chloro-23-hydroxy-29,29-dioxo-28-(oxolan-2-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),8,10,24-heptaen-31-one?
The InChIKey is XZZVOMMSKSNMSO-MBXJOHMKSA-N. The full InChI is InChI=1S/C34H43ClN2O6S/c35-27-13-10-26-22-43-33-15-12-24-19-31(33)37(16-4-3-6-23(26)18-27)21-25-11-14-30(25)32(38)9-2-1-8-29(20-28-7-5-17-42-28)44(40,41)36-34(24)39/h2,9-10,12-13,15,18-19,25,28-30,32,38H,1,3-8,11,14,16-17,20-22H2,(H,36,39)/b9-2-.
What are the key properties of (24E)-10-chloro-23-hydroxy-29,29-dioxo-28-(oxolan-2-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),8,10,24-heptaen-31-one?
(24E)-10-chloro-23-hydroxy-29,29-dioxo-28-(oxolan-2-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),8,10,24-heptaen-31-one has a molecular weight of 643.25 g/mol, XLogP of 5.80, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (24E)-10-chloro-23-hydroxy-29,29-dioxo-28-(oxolan-2-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),8,10,24-heptaen-31-one is sourced from PubChem (CID 166673653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).