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

C33H42ClNO5 — CID 167297067

IUPACmethyl (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
SMILESCOC(=O)[C@]1(O)CCCCC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32
InChIInChI=1S/C33H42ClNO5/c1-39-32(37)33(38)17-7-4-2-3-5-10-30(36)28-15-12-24(28)21-35-18-8-6-9-23-19-27(34)14-11-25(23)22-40-31-16-13-26(33)20-29(31)35/h5,10-11,13-14,16,19-20,24,28,30,36,38H,2-4,6-9,12,15,17-18,21-22H2,1H3/b10-5-/t24-,28+,30-,33-/m0/s1
InChIKeyKQMBQQOMVKXLMX-AOMPXQBXSA-N
MW568.15 g/mol
LogP6.33
Rot. Bonds1

About 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

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 (PubChem CID 167297067) has the molecular formula C33H42ClNO5 and a molecular weight of 568.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID167297067
Molecular FormulaC33H42ClNO5
Molecular Weight568.15 g/mol
Exact Mass567.28
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]1(O)CCCCC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32
InChIInChI=1S/C33H42ClNO5/c1-39-32(37)33(38)17-7-4-2-3-5-10-30(36)28-15-12-24(28)21-35-18-8-6-9-23-19-27(34)14-11-25(23)22-40-31-16-13-26(33)20-29(31)35/h5,10-11,13-14,16,19-20,24,28,30,36,38H,2-4,6-9,12,15,17-18,21-22H2,1H3/b10-5-/t24-,28+,30-,33-/m0/s1
InChIKeyKQMBQQOMVKXLMX-AOMPXQBXSA-N
XLogP6.33
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.15
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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,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
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,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
(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
(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,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
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(O)CCCCC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32.
What is the InChIKey of 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?
The InChIKey is KQMBQQOMVKXLMX-AOMPXQBXSA-N. The full InChI is InChI=1S/C33H42ClNO5/c1-39-32(37)33(38)17-7-4-2-3-5-10-30(36)28-15-12-24(28)21-35-18-8-6-9-23-19-27(34)14-11-25(23)22-40-31-16-13-26(33)20-29(31)35/h5,10-11,13-14,16,19-20,24,28,30,36,38H,2-4,6-9,12,15,17-18,21-22H2,1H3/b10-5-/t24-,28+,30-,33-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 568.15 g/mol, XLogP of 6.33, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167297067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).