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

C25H29ClN2O6 — CID 90071188

IUPAC1-[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
SMILESC[C@H]1CC(=O)c2c(O)cc(O)c(Cl)c2CC(=N/OCCN2CCCC2=O)/C=C/C=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/b5-2+,6-3+,27-16+/t15-,21-,22-/m0/s1
InChIKeyMIQKHJXTQGNKOY-ZCOABTQHSA-N
MW488.97 g/mol
LogP3.78
Rot. Bonds4

About 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

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 (PubChem CID 90071188) has the molecular formula C25H29ClN2O6 and a molecular weight of 488.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID90071188
Molecular FormulaC25H29ClN2O6
Molecular Weight488.97 g/mol
Exact Mass488.17
IUPAC Name1-[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
SMILESC[C@H]1CC(=O)c2c(O)cc(O)c(Cl)c2CC(=N/OCCN2CCCC2=O)/C=C/C=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/b5-2+,6-3+,27-16+/t15-,21-,22-/m0/s1
InChIKeyMIQKHJXTQGNKOY-ZCOABTQHSA-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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CC(=O)c2c(O)cc(O)c(Cl)c2CC(=N/OCCN2CCCC2=O)/C=C/C=C/[C@@H]2O[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is MIQKHJXTQGNKOY-ZCOABTQHSA-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/b5-2+,6-3+,27-16+/t15-,21-,22-/m0/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 90071188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).