[(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] piperidine-1-carboxylate

C24H27ClN2O7 — CID 44581190

IUPAC[(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] piperidine-1-carboxylate
SMILESC[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C24H27ClN2O7/c1-14-11-20-19(33-20)8-4-3-7-15(26-34-24(31)27-9-5-2-6-10-27)12-16-21(23(30)32-14)17(28)13-18(29)22(16)25/h3-4,7-8,13-14,19-20,28-29H,2,5-6,9-12H2,1H3/b7-3+,8-4+,26-15+/t14-,19-,20-/m1/s1
InChIKeyVTDUEARNILUQDF-DLZNEFGZSA-N
MW490.94 g/mol
LogP4.10
Rot. Bonds1

About [(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] piperidine-1-carboxylate

[(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] piperidine-1-carboxylate (PubChem CID 44581190) has the molecular formula C24H27ClN2O7 and a molecular weight of 490.94 g/mol. Its IUPAC name is [(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] piperidine-1-carboxylate.

Molecular Properties

Compound Name[(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] piperidine-1-carboxylate
PubChem CID44581190
Molecular FormulaC24H27ClN2O7
Molecular Weight490.94 g/mol
Exact Mass490.15
IUPAC Name[(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] piperidine-1-carboxylate
SMILESC[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C24H27ClN2O7/c1-14-11-20-19(33-20)8-4-3-7-15(26-34-24(31)27-9-5-2-6-10-27)12-16-21(23(30)32-14)17(28)13-18(29)22(16)25/h3-4,7-8,13-14,19-20,28-29H,2,5-6,9-12H2,1H3/b7-3+,8-4+,26-15+/t14-,19-,20-/m1/s1
InChIKeyVTDUEARNILUQDF-DLZNEFGZSA-N
XLogP4.10
TPSA121.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(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] piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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] piperidine-1-carboxylate?
The IUPAC name of [(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] piperidine-1-carboxylate (CID 44581190) is [(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] piperidine-1-carboxylate.
What is the SMILES notation for [(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] piperidine-1-carboxylate?
The canonical SMILES for [(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] piperidine-1-carboxylate is C[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.
What is the InChIKey of [(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] piperidine-1-carboxylate?
The InChIKey is VTDUEARNILUQDF-DLZNEFGZSA-N. The full InChI is InChI=1S/C24H27ClN2O7/c1-14-11-20-19(33-20)8-4-3-7-15(26-34-24(31)27-9-5-2-6-10-27)12-16-21(23(30)32-14)17(28)13-18(29)22(16)25/h3-4,7-8,13-14,19-20,28-29H,2,5-6,9-12H2,1H3/b7-3+,8-4+,26-15+/t14-,19-,20-/m1/s1.
What are the key properties of [(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] piperidine-1-carboxylate?
[(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] piperidine-1-carboxylate has a molecular weight of 490.94 g/mol, XLogP of 4.10, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] piperidine-1-carboxylate is sourced from PubChem (CID 44581190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).