1-[2-[[(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-7-oxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]pyrrolidin-2-one

C25H29ClN2O6 — CID 123913576

IUPAC1-[2-[[(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-7-oxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]pyrrolidin-2-one
SMILESC[C@H]1CC(=O)c2c(O)cc(O)c(Cl)c2CC(=NOCCN2CCCC2=O)C=CC=C[C@H]2O[C@@H]2C1
InChIInChI=1S/C25H29ClN2O6/c1-15-11-18(29)24-17(25(26)20(31)14-19(24)30)13-16(5-2-3-6-21-22(12-15)34-21)27-33-10-9-28-8-4-7-23(28)32/h2-3,5-6,14-15,21-22,30-31H,4,7-13H2,1H3/t15-,21+,22+/m0/s1
InChIKeyMIQKHJXTQGNKOY-ITEAAPOESA-N
MW488.97 g/mol
LogP3.78
Rot. Bonds4

About 1-[2-[[(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-7-oxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]pyrrolidin-2-one

1-[2-[[(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-7-oxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]pyrrolidin-2-one (PubChem CID 123913576) has the molecular formula C25H29ClN2O6 and a molecular weight of 488.97 g/mol. Its IUPAC name is 1-[2-[[(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-7-oxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[[(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-7-oxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]pyrrolidin-2-one
PubChem CID123913576
Molecular FormulaC25H29ClN2O6
Molecular Weight488.97 g/mol
Exact Mass488.17
IUPAC Name1-[2-[[(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-7-oxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]pyrrolidin-2-one
SMILESC[C@H]1CC(=O)c2c(O)cc(O)c(Cl)c2CC(=NOCCN2CCCC2=O)C=CC=C[C@H]2O[C@@H]2C1
InChIInChI=1S/C25H29ClN2O6/c1-15-11-18(29)24-17(25(26)20(31)14-19(24)30)13-16(5-2-3-6-21-22(12-15)34-21)27-33-10-9-28-8-4-7-23(28)32/h2-3,5-6,14-15,21-22,30-31H,4,7-13H2,1H3/t15-,21+,22+/m0/s1
InChIKeyMIQKHJXTQGNKOY-ITEAAPOESA-N
XLogP3.78
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[2-[[(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-7-oxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[2-[(Z)-[(4R,6S,8S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-7-oxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]pyrrolidin-2-one
CID 90071188
1-[2-[(E)-[(4R,6S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]pyrrolidin-2-one
CID 126704447
1-[2-[(Z)-[(4R,6R,8R,9Z,11Z)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]pyrrolidin-2-one
CID 101157355
1-[2-[(Z)-[(9E,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]azepan-2-one
CID 23376562
3-[2-[(Z)-[(9E,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]-1-methylimidazolidine-2,4-dione
CID 23375974
16-chloro-13-(2,2-dihydroxyethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
CID 72606687
(4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-13-methoxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
CID 91423090
methyl 2-[[2-[(Z)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyacetyl]amino]acetate
CID 10907341
2-[(Z)-[(4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-(2-ethoxyethyl)acetamide
CID 172967279
(4R,6R,8S,9E,11Z)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 98043729
(4S,6R,8S)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 91499444
(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-9-(1-aminoethenoxy)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione;1-[2-[(E)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4,8-dimethyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]pyrrolidin-2-one;1-[2-[[(4R,6S,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3-oxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-yl]amino]oxyethyl]pyrrolidin-2-one;1-[2-[(E)-[(4R,6S,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3-oxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]pyrrolidin-2-one;[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane
CID 172948871

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-7-oxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[[(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-7-oxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]pyrrolidin-2-one (CID 123913576) is 1-[2-[[(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-7-oxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[[(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-7-oxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[[(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-7-oxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]pyrrolidin-2-one is C[C@H]1CC(=O)c2c(O)cc(O)c(Cl)c2CC(=NOCCN2CCCC2=O)C=CC=C[C@H]2O[C@@H]2C1.
What is the InChIKey of 1-[2-[[(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-7-oxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]pyrrolidin-2-one?
The InChIKey is MIQKHJXTQGNKOY-ITEAAPOESA-N. The full InChI is InChI=1S/C25H29ClN2O6/c1-15-11-18(29)24-17(25(26)20(31)14-19(24)30)13-16(5-2-3-6-21-22(12-15)34-21)27-33-10-9-28-8-4-7-23(28)32/h2-3,5-6,14-15,21-22,30-31H,4,7-13H2,1H3/t15-,21+,22+/m0/s1.
What are the key properties of 1-[2-[[(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-7-oxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]pyrrolidin-2-one?
1-[2-[[(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-7-oxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]pyrrolidin-2-one has a molecular weight of 488.97 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(4R,6R,8R)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-7-oxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 123913576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).