(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

C32H39ClN2O5 — CID 139476852

IUPAC(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
SMILESCN1CC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(C(=O)O)CC1=O
InChIInChI=1S/C32H39ClN2O5/c1-34-14-4-3-7-29(36)26-12-9-23(26)19-35-15-5-2-6-21-16-25(33)11-8-24(21)20-40-30-13-10-22(17-28(30)35)27(32(38)39)18-31(34)37/h3,7-8,10-11,13,16-17,23,26-27,29,36H,2,4-6,9,12,14-15,18-20H2,1H3,(H,38,39)/b7-3-/t23-,26+,27?,29-/m0/s1
InChIKeyYUIGJLCEFQROOJ-XDNPMDBVSA-N
MW567.13 g/mol
LogP5.43
Rot. Bonds1

About (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

(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 (PubChem CID 139476852) has the molecular formula C32H39ClN2O5 and a molecular weight of 567.13 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139476852
Molecular FormulaC32H39ClN2O5
Molecular Weight567.13 g/mol
Exact Mass566.25
IUPAC Name(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
SMILESCN1CC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(C(=O)O)CC1=O
InChIInChI=1S/C32H39ClN2O5/c1-34-14-4-3-7-29(36)26-12-9-23(26)19-35-15-5-2-6-21-16-25(33)11-8-24(21)20-40-30-13-10-22(17-28(30)35)27(32(38)39)18-31(34)37/h3,7-8,10-11,13,16-17,23,26-27,29,36H,2,4-6,9,12,14-15,18-20H2,1H3,(H,38,39)/b7-3-/t23-,26+,27?,29-/m0/s1
InChIKeyYUIGJLCEFQROOJ-XDNPMDBVSA-N
XLogP5.43
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.13
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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
(29S)-10-chloro-25-methyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.12.2.04,31.07,12]hentriaconta-1(30),2,4(31),7(12),8,10-hexaene-29-carboxylic acid
CID 139477871
(3'R,4S,6'R,7'S,8'E,15'S)-7-chloro-7'-hydroxy-12'-methyl-13'-methylidenespiro[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'-carboxylic acid
CID 159395816
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
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
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
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,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,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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(C(=O)O)CC1=O.
What is the InChIKey of (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?
The InChIKey is YUIGJLCEFQROOJ-XDNPMDBVSA-N. The full InChI is InChI=1S/C32H39ClN2O5/c1-34-14-4-3-7-29(36)26-12-9-23(26)19-35-15-5-2-6-21-16-25(33)11-8-24(21)20-40-30-13-10-22(17-28(30)35)27(32(38)39)18-31(34)37/h3,7-8,10-11,13,16-17,23,26-27,29,36H,2,4-6,9,12,14-15,18-20H2,1H3,(H,38,39)/b7-3-/t23-,26+,27?,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 567.13 g/mol, XLogP of 5.43, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139476852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).