(6E,10E)-15-chloro-18-dimethylphosphoryloxy-16-(ethoxymethoxy)-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E,10E)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[chloro(methyl)phosphoryl]-N-methylmethanamine

C59H84Cl3N5O16P2 — CID 162149787

About (6E,10E)-15-chloro-18-dimethylphosphoryloxy-16-(ethoxymethoxy)-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E,10E)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[chloro(methyl)phosphoryl]-N-methylmethanamine

(6E,10E)-15-chloro-18-dimethylphosphoryloxy-16-(ethoxymethoxy)-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E,10E)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[chloro(methyl)phosphoryl]-N-methylmethanamine (PubChem CID 162149787) has the molecular formula C59H84Cl3N5O16P2 and a molecular weight of 1287.65 g/mol. Its IUPAC name is (6E,10E)-15-chloro-18-dimethylphosphoryloxy-16-(ethoxymethoxy)-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E,10E)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[chloro(methyl)phosphoryl]-N-methylmethanamine.

Molecular Properties

• Compound Name: (6E,10E)-15-chloro-18-dimethylphosphoryloxy-16-(ethoxymethoxy)-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E,10E)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[chloro(methyl)phosphoryl]-N-methylmethanamine
• PubChem CID: 162149787
• Molecular Formula: C59H84Cl3N5O16P2
• Molecular Weight: 1287.65 g/mol
• Exact Mass: 1285.45
• IUPAC Name: (6E,10E)-15-chloro-18-dimethylphosphoryloxy-16-(ethoxymethoxy)-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E,10E)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[chloro(methyl)phosphoryl]-N-methylmethanamine
• SMILES: CCOCOc1cc(O)c2c(c1Cl)CC(=NOCC(=O)N1CCCCC1)/C=C/CC/C=C/CCOC2=O.CCOCOc1cc(OP(C)(C)=O)c2c(c1Cl)CC(=NOCC(=O)N1CCCCC1)/C=C/CC/C=C/CCOC2=O.CN(C)P(C)(=O)Cl
• InChI: InChI=1S/C29H40ClN2O8P.C27H35ClN2O7.C3H9ClNOP/c1-4-36-21-38-25-19-24(40-41(2,3)35)27-23(28(25)30)18-22(14-10-7-5-6-8-13-17-37-29(27)34)31-39-20-26(33)32-15-11-9-12-16-32;1-2-34-19-36-23-17-22(31)25-21(26(23)28)16-20(12-8-5-3-4-6-11-15-35-27(25)33)29-37-18-24(32)30-13-9-7-10-14-30;1-5(2)7(3,4)6/h6,8,10,14,19H,4-5,7,9,11-13,15-18,20-21H2,1-3H3;4,6,8,12,17,31H,2-3,5,7,9-11,13-16,18-19H2,1H3;1-3H3/b8-6+,14-10+,31-22?;6-4+,12-8+,29-20?
• InChIKey: ZLAVWWQVGWBLJJ-HQMQCWGUSA-N
• XLogP: 12.42
• TPSA: 240.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.65
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E,10E)-15-chloro-18-dimethylphosphoryloxy-16-(ethoxymethoxy)-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E,10E)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[chloro(methyl)phosphoryl]-N-methylmethanamine?

The IUPAC name of (6E,10E)-15-chloro-18-dimethylphosphoryloxy-16-(ethoxymethoxy)-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E,10E)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[chloro(methyl)phosphoryl]-N-methylmethanamine (CID 162149787) is (6E,10E)-15-chloro-18-dimethylphosphoryloxy-16-(ethoxymethoxy)-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E,10E)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[chloro(methyl)phosphoryl]-N-methylmethanamine.

What is the SMILES notation for (6E,10E)-15-chloro-18-dimethylphosphoryloxy-16-(ethoxymethoxy)-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E,10E)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[chloro(methyl)phosphoryl]-N-methylmethanamine?

The canonical SMILES for (6E,10E)-15-chloro-18-dimethylphosphoryloxy-16-(ethoxymethoxy)-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E,10E)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[chloro(methyl)phosphoryl]-N-methylmethanamine is CCOCOc1cc(O)c2c(c1Cl)CC(=NOCC(=O)N1CCCCC1)/C=C/CC/C=C/CCOC2=O.CCOCOc1cc(OP(C)(C)=O)c2c(c1Cl)CC(=NOCC(=O)N1CCCCC1)/C=C/CC/C=C/CCOC2=O.CN(C)P(C)(=O)Cl.

What is the InChIKey of (6E,10E)-15-chloro-18-dimethylphosphoryloxy-16-(ethoxymethoxy)-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E,10E)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[chloro(methyl)phosphoryl]-N-methylmethanamine?

The InChIKey is ZLAVWWQVGWBLJJ-HQMQCWGUSA-N. The full InChI is InChI=1S/C29H40ClN2O8P.C27H35ClN2O7.C3H9ClNOP/c1-4-36-21-38-25-19-24(40-41(2,3)35)27-23(28(25)30)18-22(14-10-7-5-6-8-13-17-37-29(27)34)31-39-20-26(33)32-15-11-9-12-16-32;1-2-34-19-36-23-17-22(31)25-21(26(23)28)16-20(12-8-5-3-4-6-11-15-35-27(25)33)29-37-18-24(32)30-13-9-7-10-14-30;1-5(2)7(3,4)6/h6,8,10,14,19H,4-5,7,9,11-13,15-18,20-21H2,1-3H3;4,6,8,12,17,31H,2-3,5,7,9-11,13-16,18-19H2,1H3;1-3H3/b8-6+,14-10+,31-22?;6-4+,12-8+,29-20?;.

What are the key properties of (6E,10E)-15-chloro-18-dimethylphosphoryloxy-16-(ethoxymethoxy)-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E,10E)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[chloro(methyl)phosphoryl]-N-methylmethanamine?

(6E,10E)-15-chloro-18-dimethylphosphoryloxy-16-(ethoxymethoxy)-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E,10E)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[chloro(methyl)phosphoryl]-N-methylmethanamine has a molecular weight of 1287.65 g/mol, XLogP of 12.42, 17 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,10E)-15-chloro-18-dimethylphosphoryloxy-16-(ethoxymethoxy)-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E,10E)-15-chloro-16-(ethoxymethoxy)-18-hydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;N-[chloro(methyl)phosphoryl]-N-methylmethanamine is sourced from PubChem (CID 162149787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).