(4S,5R,6Z,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;N-[2-[[(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide

C49H55Cl2NO15 — CID 159957101

About (4S,5R,6Z,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;N-[2-[[(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide

(4S,5R,6Z,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;N-[2-[[(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide (PubChem CID 159957101) has the molecular formula C49H55Cl2NO15 and a molecular weight of 968.88 g/mol. Its IUPAC name is (4S,5R,6Z,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;N-[2-[[(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide.

Molecular Properties

• Compound Name: (4S,5R,6Z,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;N-[2-[[(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide
• PubChem CID: 159957101
• Molecular Formula: C49H55Cl2NO15
• Molecular Weight: 968.88 g/mol
• Exact Mass: 967.29
• IUPAC Name: (4S,5R,6Z,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;N-[2-[[(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide
• SMILES: CC(=O)NCCOc1cc(O)c2c(c1)/C=C/C[C@H](O)C(O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O.C[C@@H]1/C=C\C(=O)C(O)[C@@H](O)C/C=C/c2cc(OCc3ccc(Cl)c(Cl)c3)cc(O)c2C(=O)O[C@H]1C
• InChI: InChI=1S/C26H26Cl2O7.C23H29NO8/c1-14-6-9-22(30)25(32)21(29)5-3-4-17-11-18(12-23(31)24(17)26(33)35-15(14)2)34-13-16-7-8-19(27)20(28)10-16;1-13-7-8-19(27)22(29)18(26)6-4-5-16-11-17(31-10-9-24-15(3)25)12-20(28)21(16)23(30)32-14(13)2/h3-4,6-12,14-15,21,25,29,31-32H,5,13H2,1-2H3;4-5,7-8,11-14,18,22,26,28-29H,6,9-10H2,1-3H3,(H,24,25)/b4-3+,9-6-;5-4+,8-7-/t14-,15+,21+,25?;13-,14+,18+,22?/m11/s1
• InChIKey: OCVVSZLSCPARNN-SDHMGVLUSA-N
• XLogP: 6.08
• TPSA: 255.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	968.88
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6Z,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;N-[2-[[(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide?

The IUPAC name of (4S,5R,6Z,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;N-[2-[[(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide (CID 159957101) is (4S,5R,6Z,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;N-[2-[[(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide.

What is the SMILES notation for (4S,5R,6Z,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;N-[2-[[(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide?

The canonical SMILES for (4S,5R,6Z,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;N-[2-[[(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide is CC(=O)NCCOc1cc(O)c2c(c1)/C=C/C[C@H](O)C(O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O.C[C@@H]1/C=C\C(=O)C(O)[C@@H](O)C/C=C/c2cc(OCc3ccc(Cl)c(Cl)c3)cc(O)c2C(=O)O[C@H]1C.

What is the InChIKey of (4S,5R,6Z,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;N-[2-[[(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide?

The InChIKey is OCVVSZLSCPARNN-SDHMGVLUSA-N. The full InChI is InChI=1S/C26H26Cl2O7.C23H29NO8/c1-14-6-9-22(30)25(32)21(29)5-3-4-17-11-18(12-23(31)24(17)26(33)35-15(14)2)34-13-16-7-8-19(27)20(28)10-16;1-13-7-8-19(27)22(29)18(26)6-4-5-16-11-17(31-10-9-24-15(3)25)12-20(28)21(16)23(30)32-14(13)2/h3-4,6-12,14-15,21,25,29,31-32H,5,13H2,1-2H3;4-5,7-8,11-14,18,22,26,28-29H,6,9-10H2,1-3H3,(H,24,25)/b4-3+,9-6-;5-4+,8-7-/t14-,15+,21+,25?;13-,14+,18+,22?/m11/s1.

What are the key properties of (4S,5R,6Z,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;N-[2-[[(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide?

(4S,5R,6Z,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;N-[2-[[(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide has a molecular weight of 968.88 g/mol, XLogP of 6.08, 7 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6Z,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;N-[2-[[(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide is sourced from PubChem (CID 159957101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).