(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

C34H43ClN2O6 — CID 139476725

IUPAC(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
SMILESCO[C@H]1/C=C\C[C@H](C)N(C)C(=O)C[C@](O)(C(=O)O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
InChIInChI=1S/C34H43ClN2O6/c1-22-7-6-9-30(42-3)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(39)40)19-32(38)36(22)2/h6,9-10,12-13,15,17-18,22,24,28,30,41H,4-5,7-8,11,14,16,19-21H2,1-3H3,(H,39,40)/b9-6-/t22-,24-,28+,30-,34+/m0/s1
InChIKeyLVZWKVDZNHMRRZ-CADXHYNTSA-N
MW611.18 g/mol
LogP5.57
Rot. Bonds2

About (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

(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 (PubChem CID 139476725) has the molecular formula C34H43ClN2O6 and a molecular weight of 611.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139476725
Molecular FormulaC34H43ClN2O6
Molecular Weight611.18 g/mol
Exact Mass610.28
IUPAC Name(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
SMILESCO[C@H]1/C=C\C[C@H](C)N(C)C(=O)C[C@](O)(C(=O)O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
InChIInChI=1S/C34H43ClN2O6/c1-22-7-6-9-30(42-3)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(39)40)19-32(38)36(22)2/h6,9-10,12-13,15,17-18,22,24,28,30,41H,4-5,7-8,11,14,16,19-21H2,1-3H3,(H,39,40)/b9-6-/t22-,24-,28+,30-,34+/m0/s1
InChIKeyLVZWKVDZNHMRRZ-CADXHYNTSA-N
XLogP5.57
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.18
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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
(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
(19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-N-(2-hydroxyethylsulfamoyl)-23-methoxy-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-carboxamide
CID 139476701
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
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
(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
methyl (19R,22R,23S,24E,31R)-10-chloro-23-methoxy-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 153341115
(21E,27S)-10-chloro-27-hydroxy-24-methyl-25-oxo-5-oxa-17,24-diazatetracyclo[15.10.2.04,29.07,12]nonacosa-1(28),2,4(29),7(12),8,10,21-heptaene-27-carboxylic acid
CID 139477525
(3R,6R,7S,8E,11S,15R)-13-acetyl-28-chloro-7-methoxy-16,16-dioxo-23-oxa-16λ6-thia-1,13,17-triazahexacyclo[17.15.2.03,6.011,15.022,35.025,30]hexatriaconta-8,19(36),20,22(35),25(30),26,28-heptaen-18-one
CID 166674564
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
(3'R,4S,6'R,7'S,8'E,11'S,17'R)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-17'-hydroxy-15'-oxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-1,14-diazapentacyclo[16.7.2.03,6.011,14.021,26]heptacosa-8,18(27),19,21(26)-tetraene]-17'-carboxylic acid
CID 156622534

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1/C=C\C[C@H](C)N(C)C(=O)C[C@](O)(C(=O)O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21.
What is the InChIKey of (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?
The InChIKey is LVZWKVDZNHMRRZ-CADXHYNTSA-N. The full InChI is InChI=1S/C34H43ClN2O6/c1-22-7-6-9-30(42-3)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(39)40)19-32(38)36(22)2/h6,9-10,12-13,15,17-18,22,24,28,30,41H,4-5,7-8,11,14,16,19-21H2,1-3H3,(H,39,40)/b9-6-/t22-,24-,28+,30-,34+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 611.18 g/mol, XLogP of 5.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139476725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).