1-[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]piperidine-4-carboxamide

C26H30ClN3O8 — CID 10962632

IUPAC1-[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]piperidine-4-carboxamide
SMILESC[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)N2CCC(C(N)=O)CC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C26H30ClN3O8/c1-14-10-21-20(38-21)5-3-2-4-16(11-17-23(26(35)37-14)18(31)12-19(32)24(17)27)29-36-13-22(33)30-8-6-15(7-9-30)25(28)34/h2-5,12,14-15,20-21,31-32H,6-11,13H2,1H3,(H2,28,34)/b4-2+,5-3+,29-16+/t14-,20-,21-/m1/s1
InChIKeyVTYYPKSDDSDGPN-IXWXBOQOSA-N
MW547.99 g/mol
LogP2.22
Rot. Bonds4

About 1-[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]piperidine-4-carboxamide

1-[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]piperidine-4-carboxamide (PubChem CID 10962632) has the molecular formula C26H30ClN3O8 and a molecular weight of 547.99 g/mol. Its IUPAC name is 1-[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]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[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]piperidine-4-carboxamide
PubChem CID10962632
Molecular FormulaC26H30ClN3O8
Molecular Weight547.99 g/mol
Exact Mass547.17
IUPAC Name1-[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]piperidine-4-carboxamide
SMILESC[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)N2CCC(C(N)=O)CC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C26H30ClN3O8/c1-14-10-21-20(38-21)5-3-2-4-16(11-17-23(26(35)37-14)18(31)12-19(32)24(17)27)29-36-13-22(33)30-8-6-15(7-9-30)25(28)34/h2-5,12,14-15,20-21,31-32H,6-11,13H2,1H3,(H2,28,34)/b4-2+,5-3+,29-16+/t14-,20-,21-/m1/s1
InChIKeyVTYYPKSDDSDGPN-IXWXBOQOSA-N
XLogP2.22
TPSA164.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.99
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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,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]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]piperidine-4-carboxamide?
The IUPAC name of 1-[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]piperidine-4-carboxamide (CID 10962632) is 1-[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]piperidine-4-carboxamide.
What is the SMILES notation for 1-[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]piperidine-4-carboxamide?
The canonical SMILES for 1-[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]piperidine-4-carboxamide is C[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)N2CCC(C(N)=O)CC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.
What is the InChIKey of 1-[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]piperidine-4-carboxamide?
The InChIKey is VTYYPKSDDSDGPN-IXWXBOQOSA-N. The full InChI is InChI=1S/C26H30ClN3O8/c1-14-10-21-20(38-21)5-3-2-4-16(11-17-23(26(35)37-14)18(31)12-19(32)24(17)27)29-36-13-22(33)30-8-6-15(7-9-30)25(28)34/h2-5,12,14-15,20-21,31-32H,6-11,13H2,1H3,(H2,28,34)/b4-2+,5-3+,29-16+/t14-,20-,21-/m1/s1.
What are the key properties of 1-[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]piperidine-4-carboxamide?
1-[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]piperidine-4-carboxamide has a molecular weight of 547.99 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]piperidine-4-carboxamide is sourced from PubChem (CID 10962632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).