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

C24H27ClN2O7 — CID 101157355

IUPAC1-[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
SMILESC[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C/C(=N\OCCN2CCCC2=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C24H27ClN2O7/c1-14-11-20-19(34-20)6-3-2-5-15(26-32-10-9-27-8-4-7-21(27)30)12-16-22(24(31)33-14)17(28)13-18(29)23(16)25/h2-3,5-6,13-14,19-20,28-29H,4,7-12H2,1H3/b5-2-,6-3-,26-15+/t14-,19-,20-/m1/s1
InChIKeyXVHHDHWPBRTNET-SOTVZLCNSA-N
MW490.94 g/mol
LogP3.12
Rot. Bonds4

About 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

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 (PubChem CID 101157355) has the molecular formula C24H27ClN2O7 and a molecular weight of 490.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID101157355
Molecular FormulaC24H27ClN2O7
Molecular Weight490.94 g/mol
Exact Mass490.15
IUPAC Name1-[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
SMILESC[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C/C(=N\OCCN2CCCC2=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C24H27ClN2O7/c1-14-11-20-19(34-20)6-3-2-5-15(26-32-10-9-27-8-4-7-21(27)30)12-16-22(24(31)33-14)17(28)13-18(29)23(16)25/h2-3,5-6,13-14,19-20,28-29H,4,7-12H2,1H3/b5-2-,6-3-,26-15+/t14-,19-,20-/m1/s1
InChIKeyXVHHDHWPBRTNET-SOTVZLCNSA-N
XLogP3.12
TPSA121.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(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 with MolForge

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Related Compounds

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)-[(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
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
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
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-[[(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]oxyacetate
CID 152888326
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C/C(=N\OCCN2CCCC2=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.
What is the InChIKey of 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?
The InChIKey is XVHHDHWPBRTNET-SOTVZLCNSA-N. The full InChI is InChI=1S/C24H27ClN2O7/c1-14-11-20-19(34-20)6-3-2-5-15(26-32-10-9-27-8-4-7-21(27)30)12-16-22(24(31)33-14)17(28)13-18(29)23(16)25/h2-3,5-6,13-14,19-20,28-29H,4,7-12H2,1H3/b5-2-,6-3-,26-15+/t14-,19-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 490.94 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101157355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).