methyl (19R,22R,23S,24E,27S,31S)-10-chloro-23,31-dihydroxy-27,28-dimethyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate

C34H43ClN2O6 — CID 153341316

IUPACmethyl (19R,22R,23S,24E,27S,31S)-10-chloro-23,31-dihydroxy-27,28-dimethyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate
SMILESCOC(=O)[C@]1(O)CC(=O)N(C)[C@@H](C)C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32
InChIInChI=1S/C34H43ClN2O6/c1-22-7-6-9-30(38)28-14-11-24(28)20-37-16-5-4-8-23-17-27(35)13-10-25(23)21-43-31-15-12-26(18-29(31)37)34(41,33(40)42-3)19-32(39)36(22)2/h6,9-10,12-13,15,17-18,22,24,28,30,38,41H,4-5,7-8,11,14,16,19-21H2,1-3H3/b9-6-/t22-,24-,28+,30-,34-/m0/s1
InChIKeyRXXYNXVGFKPLLR-JGQJIRRVSA-N
MW611.18 g/mol
LogP5.01
Rot. Bonds1

About methyl (19R,22R,23S,24E,27S,31S)-10-chloro-23,31-dihydroxy-27,28-dimethyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate

methyl (19R,22R,23S,24E,27S,31S)-10-chloro-23,31-dihydroxy-27,28-dimethyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate (PubChem CID 153341316) has the molecular formula C34H43ClN2O6 and a molecular weight of 611.18 g/mol. Its IUPAC name is methyl (19R,22R,23S,24E,27S,31S)-10-chloro-23,31-dihydroxy-27,28-dimethyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate.

Molecular Properties

Compound Namemethyl (19R,22R,23S,24E,27S,31S)-10-chloro-23,31-dihydroxy-27,28-dimethyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate
PubChem CID153341316
Molecular FormulaC34H43ClN2O6
Molecular Weight611.18 g/mol
Exact Mass610.28
IUPAC Namemethyl (19R,22R,23S,24E,27S,31S)-10-chloro-23,31-dihydroxy-27,28-dimethyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate
SMILESCOC(=O)[C@]1(O)CC(=O)N(C)[C@@H](C)C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32
InChIInChI=1S/C34H43ClN2O6/c1-22-7-6-9-30(38)28-14-11-24(28)20-37-16-5-4-8-23-17-27(35)13-10-25(23)21-43-31-15-12-26(18-29(31)37)34(41,33(40)42-3)19-32(39)36(22)2/h6,9-10,12-13,15,17-18,22,24,28,30,38,41H,4-5,7-8,11,14,16,19-21H2,1-3H3/b9-6-/t22-,24-,28+,30-,34-/m0/s1
InChIKeyRXXYNXVGFKPLLR-JGQJIRRVSA-N
XLogP5.01
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.18
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (19R,22R,23S,24E,27S,31S)-10-chloro-23,31-dihydroxy-27,28-dimethyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate with MolForge

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Related Compounds

methyl (19R,22R,23S,24E,27R,31R)-10-chloro-23,31-dihydroxy-27,28-dimethyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate
CID 139477820
methyl (19R,22R,23S,24E,31S)-10-chloro-23,31-dihydroxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate
CID 139477373
(19R,22R,23S,24E,27S,31R)-10-chloro-31-hydroxy-23-methoxy-27,28-dimethyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylic acid
CID 139476725
methyl (19R,22R,23S,24E,31S)-10-chloro-23,31-dihydroxy-5-oxa-17-azapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate
CID 167297067
methyl (19R,22R,23S,24E,31R)-23-(2-bromoethoxy)-10-chloro-31-hydroxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate
CID 139477859
methyl (19R,22R,23S,24E,31R)-10-chloro-23,31-dihydroxy-28-methyl-29-oxo-5-oxa-17,28,32-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate
CID 139477931
(3'R,4S,6'R,7'S,8'E,11'S,15'S)-7-chloro-N-(dimethylsulfamoyl)-7',15'-dihydroxy-11',12'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide
CID 158043955
(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
(3R,6R,7S,16S)-26-chloro-16-hydroxy-7-methoxy-13-methyl-N-methylsulfonyl-14-oxo-21-oxa-1,13-diazapentacyclo[15.15.2.03,6.020,33.023,28]tetratriaconta-17(34),18,20(33),23(28),24,26-hexaene-16-carboxamide
CID 167297038
(19R,22R,23S,24E,31S)-31-carbamoyl-10-chloro-23,31-dihydroxy-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinate
CID 139477444
(19R,22R,23S,24E)-10-chloro-23-hydroxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylic acid
CID 139476852
(19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-28-methyl-N-(4-methylphenyl)sulfonyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxamide
CID 139477374

Frequently Asked Questions

What is the IUPAC name of methyl (19R,22R,23S,24E,27S,31S)-10-chloro-23,31-dihydroxy-27,28-dimethyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate?
The IUPAC name of methyl (19R,22R,23S,24E,27S,31S)-10-chloro-23,31-dihydroxy-27,28-dimethyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate (CID 153341316) is methyl (19R,22R,23S,24E,27S,31S)-10-chloro-23,31-dihydroxy-27,28-dimethyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate.
What is the SMILES notation for methyl (19R,22R,23S,24E,27S,31S)-10-chloro-23,31-dihydroxy-27,28-dimethyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate?
The canonical SMILES for methyl (19R,22R,23S,24E,27S,31S)-10-chloro-23,31-dihydroxy-27,28-dimethyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate is COC(=O)[C@]1(O)CC(=O)N(C)[C@@H](C)C/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32.
What is the InChIKey of methyl (19R,22R,23S,24E,27S,31S)-10-chloro-23,31-dihydroxy-27,28-dimethyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate?
The InChIKey is RXXYNXVGFKPLLR-JGQJIRRVSA-N. The full InChI is InChI=1S/C34H43ClN2O6/c1-22-7-6-9-30(38)28-14-11-24(28)20-37-16-5-4-8-23-17-27(35)13-10-25(23)21-43-31-15-12-26(18-29(31)37)34(41,33(40)42-3)19-32(39)36(22)2/h6,9-10,12-13,15,17-18,22,24,28,30,38,41H,4-5,7-8,11,14,16,19-21H2,1-3H3/b9-6-/t22-,24-,28+,30-,34-/m0/s1.
What are the key properties of methyl (19R,22R,23S,24E,27S,31S)-10-chloro-23,31-dihydroxy-27,28-dimethyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate?
methyl (19R,22R,23S,24E,27S,31S)-10-chloro-23,31-dihydroxy-27,28-dimethyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate has a molecular weight of 611.18 g/mol, XLogP of 5.01, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (19R,22R,23S,24E,27S,31S)-10-chloro-23,31-dihydroxy-27,28-dimethyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate is sourced from PubChem (CID 153341316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).