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-(diethylamino)ethyl]acetamide

C26H34ClN3O7 — CID 172967277

IUPAC2-[(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-(diethylamino)ethyl]acetamide
SMILESCCN(CC)CCNC(=O)CO/N=C1\C=C/C=C\[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1
InChIInChI=1S/C26H34ClN3O7/c1-4-30(5-2)11-10-28-23(33)15-35-29-17-8-6-7-9-21-22(37-21)12-16(3)36-26(34)24-18(13-17)25(27)20(32)14-19(24)31/h6-9,14,16,21-22,31-32H,4-5,10-13,15H2,1-3H3,(H,28,33)/b8-6?,9-7-,29-17+/t16-,21-,22-/m1/s1
InChIKeyDCKIPTMXBWULFX-UMBRUFEVSA-N
MW536.03 g/mol
LogP2.95
Rot. Bonds8

About 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-(diethylamino)ethyl]acetamide

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-(diethylamino)ethyl]acetamide (PubChem CID 172967277) has the molecular formula C26H34ClN3O7 and a molecular weight of 536.03 g/mol. Its IUPAC name is 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-(diethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[(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-(diethylamino)ethyl]acetamide
PubChem CID172967277
Molecular FormulaC26H34ClN3O7
Molecular Weight536.03 g/mol
Exact Mass535.21
IUPAC Name2-[(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-(diethylamino)ethyl]acetamide
SMILESCCN(CC)CCNC(=O)CO/N=C1\C=C/C=C\[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1
InChIInChI=1S/C26H34ClN3O7/c1-4-30(5-2)11-10-28-23(33)15-35-29-17-8-6-7-9-21-22(37-21)12-16(3)36-26(34)24-18(13-17)25(27)20(32)14-19(24)31/h6-9,14,16,21-22,31-32H,4-5,10-13,15H2,1-3H3,(H,28,33)/b8-6?,9-7-,29-17+/t16-,21-,22-/m1/s1
InChIKeyDCKIPTMXBWULFX-UMBRUFEVSA-N
XLogP2.95
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.03
LogP ≤ 52.95
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 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-(diethylamino)ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-(diethylamino)ethyl]acetamide?
The IUPAC name of 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-(diethylamino)ethyl]acetamide (CID 172967277) is 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-(diethylamino)ethyl]acetamide.
What is the SMILES notation for 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-(diethylamino)ethyl]acetamide?
The canonical SMILES for 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-(diethylamino)ethyl]acetamide is CCN(CC)CCNC(=O)CO/N=C1\C=C/C=C\[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1.
What is the InChIKey of 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-(diethylamino)ethyl]acetamide?
The InChIKey is DCKIPTMXBWULFX-UMBRUFEVSA-N. The full InChI is InChI=1S/C26H34ClN3O7/c1-4-30(5-2)11-10-28-23(33)15-35-29-17-8-6-7-9-21-22(37-21)12-16(3)36-26(34)24-18(13-17)25(27)20(32)14-19(24)31/h6-9,14,16,21-22,31-32H,4-5,10-13,15H2,1-3H3,(H,28,33)/b8-6?,9-7-,29-17+/t16-,21-,22-/m1/s1.
What are the key properties of 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-(diethylamino)ethyl]acetamide?
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-(diethylamino)ethyl]acetamide has a molecular weight of 536.03 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(diethylamino)ethyl]acetamide is sourced from PubChem (CID 172967277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).