methyl 3-[(9S,10S,51S,52S)-23,43-diethyl-16,36-dihydroxy-2,10,24,30,44,51,57,60-octamethyl-6-oxo-5,33-dioxa-12,19,28,39,48,55,56,59-octazatridecacyclo[33.13.6.111,29.117,20.122,25.137,40.142,45.150,53.03,47.09,13.014,18.027,31.038,54]hexaconta-1(48),2,11(58),13,16,18,20(60),21,23,25(59),26,28,30,36,38,40(57),41,43,45(56),46,49,53-docosaen-52-yl]propanoate

C66H68N8O7 — CID 135424573

About methyl 3-[(9S,10S,51S,52S)-23,43-diethyl-16,36-dihydroxy-2,10,24,30,44,51,57,60-octamethyl-6-oxo-5,33-dioxa-12,19,28,39,48,55,56,59-octazatridecacyclo[33.13.6.111,29.117,20.122,25.137,40.142,45.150,53.03,47.09,13.014,18.027,31.038,54]hexaconta-1(48),2,11(58),13,16,18,20(60),21,23,25(59),26,28,30,36,38,40(57),41,43,45(56),46,49,53-docosaen-52-yl]propanoate

methyl 3-[(9S,10S,51S,52S)-23,43-diethyl-16,36-dihydroxy-2,10,24,30,44,51,57,60-octamethyl-6-oxo-5,33-dioxa-12,19,28,39,48,55,56,59-octazatridecacyclo[33.13.6.111,29.117,20.122,25.137,40.142,45.150,53.03,47.09,13.014,18.027,31.038,54]hexaconta-1(48),2,11(58),13,16,18,20(60),21,23,25(59),26,28,30,36,38,40(57),41,43,45(56),46,49,53-docosaen-52-yl]propanoate (PubChem CID 135424573) has the molecular formula C66H68N8O7 and a molecular weight of 1085.32 g/mol. Its IUPAC name is methyl 3-[(9S,10S,51S,52S)-23,43-diethyl-16,36-dihydroxy-2,10,24,30,44,51,57,60-octamethyl-6-oxo-5,33-dioxa-12,19,28,39,48,55,56,59-octazatridecacyclo[33.13.6.111,29.117,20.122,25.137,40.142,45.150,53.03,47.09,13.014,18.027,31.038,54]hexaconta-1(48),2,11(58),13,16,18,20(60),21,23,25(59),26,28,30,36,38,40(57),41,43,45(56),46,49,53-docosaen-52-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(9S,10S,51S,52S)-23,43-diethyl-16,36-dihydroxy-2,10,24,30,44,51,57,60-octamethyl-6-oxo-5,33-dioxa-12,19,28,39,48,55,56,59-octazatridecacyclo[33.13.6.111,29.117,20.122,25.137,40.142,45.150,53.03,47.09,13.014,18.027,31.038,54]hexaconta-1(48),2,11(58),13,16,18,20(60),21,23,25(59),26,28,30,36,38,40(57),41,43,45(56),46,49,53-docosaen-52-yl]propanoate
• PubChem CID: 135424573
• Molecular Formula: C66H68N8O7
• Molecular Weight: 1085.32 g/mol
• Exact Mass: 1084.52
• IUPAC Name: methyl 3-[(9S,10S,51S,52S)-23,43-diethyl-16,36-dihydroxy-2,10,24,30,44,51,57,60-octamethyl-6-oxo-5,33-dioxa-12,19,28,39,48,55,56,59-octazatridecacyclo[33.13.6.111,29.117,20.122,25.137,40.142,45.150,53.03,47.09,13.014,18.027,31.038,54]hexaconta-1(48),2,11(58),13,16,18,20(60),21,23,25(59),26,28,30,36,38,40(57),41,43,45(56),46,49,53-docosaen-52-yl]propanoate
• SMILES: CCC1=C(C)C2=N/C1=C/C1=C(C)C3=C(O)C/C(=C4/N/C5=C/C6=N/C(=C/2)C(=C6C)COCC2C(O)=C6C7=NC(=C6C)/C=C6/N=C(/C=C8/N=C(/C=C9\N/C(=C/72)C(CCC(=O)OC)C9C)C(C)=C8COC(=O)CCC4C5C)C(C)=C6CC)C3=N1
• InChI: InChI=1S/C66H68N8O7/c1-12-36-28(3)46-21-54-41-25-80-26-43-61-63-39(14-16-57(76)79-11)31(6)49(72-63)20-45-33(8)42(55(70-45)22-47-29(4)37(13-2)53(68-47)24-51-35(10)60(66(43)78)65(61)74-51)27-81-58(77)17-15-38-30(5)48(19-44(69-54)32(41)7)71-62(38)40-18-56(75)59-34(9)50(73-64(40)59)23-52(36)67-46/h19-24,30-31,38-39,43,71-72,75,78H,12-18,25-27H2,1-11H3/b48-19+,49-20-,52-23?,53-24+,54-21?,55-22-,62-40-,63-61+
• InChIKey: PTHQIGHWNKQIJA-KSHFIIDDSA-N
• XLogP: 11.86
• TPSA: 200.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.32
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(9S,10S,51S,52S)-23,43-diethyl-16,36-dihydroxy-2,10,24,30,44,51,57,60-octamethyl-6-oxo-5,33-dioxa-12,19,28,39,48,55,56,59-octazatridecacyclo[33.13.6.111,29.117,20.122,25.137,40.142,45.150,53.03,47.09,13.014,18.027,31.038,54]hexaconta-1(48),2,11(58),13,16,18,20(60),21,23,25(59),26,28,30,36,38,40(57),41,43,45(56),46,49,53-docosaen-52-yl]propanoate?

The IUPAC name of methyl 3-[(9S,10S,51S,52S)-23,43-diethyl-16,36-dihydroxy-2,10,24,30,44,51,57,60-octamethyl-6-oxo-5,33-dioxa-12,19,28,39,48,55,56,59-octazatridecacyclo[33.13.6.111,29.117,20.122,25.137,40.142,45.150,53.03,47.09,13.014,18.027,31.038,54]hexaconta-1(48),2,11(58),13,16,18,20(60),21,23,25(59),26,28,30,36,38,40(57),41,43,45(56),46,49,53-docosaen-52-yl]propanoate (CID 135424573) is methyl 3-[(9S,10S,51S,52S)-23,43-diethyl-16,36-dihydroxy-2,10,24,30,44,51,57,60-octamethyl-6-oxo-5,33-dioxa-12,19,28,39,48,55,56,59-octazatridecacyclo[33.13.6.111,29.117,20.122,25.137,40.142,45.150,53.03,47.09,13.014,18.027,31.038,54]hexaconta-1(48),2,11(58),13,16,18,20(60),21,23,25(59),26,28,30,36,38,40(57),41,43,45(56),46,49,53-docosaen-52-yl]propanoate.

What is the SMILES notation for methyl 3-[(9S,10S,51S,52S)-23,43-diethyl-16,36-dihydroxy-2,10,24,30,44,51,57,60-octamethyl-6-oxo-5,33-dioxa-12,19,28,39,48,55,56,59-octazatridecacyclo[33.13.6.111,29.117,20.122,25.137,40.142,45.150,53.03,47.09,13.014,18.027,31.038,54]hexaconta-1(48),2,11(58),13,16,18,20(60),21,23,25(59),26,28,30,36,38,40(57),41,43,45(56),46,49,53-docosaen-52-yl]propanoate?

The canonical SMILES for methyl 3-[(9S,10S,51S,52S)-23,43-diethyl-16,36-dihydroxy-2,10,24,30,44,51,57,60-octamethyl-6-oxo-5,33-dioxa-12,19,28,39,48,55,56,59-octazatridecacyclo[33.13.6.111,29.117,20.122,25.137,40.142,45.150,53.03,47.09,13.014,18.027,31.038,54]hexaconta-1(48),2,11(58),13,16,18,20(60),21,23,25(59),26,28,30,36,38,40(57),41,43,45(56),46,49,53-docosaen-52-yl]propanoate is CCC1=C(C)C2=N/C1=C/C1=C(C)C3=C(O)C/C(=C4/N/C5=C/C6=N/C(=C/2)C(=C6C)COCC2C(O)=C6C7=NC(=C6C)/C=C6/N=C(/C=C8/N=C(/C=C9\N/C(=C/72)C(CCC(=O)OC)C9C)C(C)=C8COC(=O)CCC4C5C)C(C)=C6CC)C3=N1.

What is the InChIKey of methyl 3-[(9S,10S,51S,52S)-23,43-diethyl-16,36-dihydroxy-2,10,24,30,44,51,57,60-octamethyl-6-oxo-5,33-dioxa-12,19,28,39,48,55,56,59-octazatridecacyclo[33.13.6.111,29.117,20.122,25.137,40.142,45.150,53.03,47.09,13.014,18.027,31.038,54]hexaconta-1(48),2,11(58),13,16,18,20(60),21,23,25(59),26,28,30,36,38,40(57),41,43,45(56),46,49,53-docosaen-52-yl]propanoate?

The InChIKey is PTHQIGHWNKQIJA-KSHFIIDDSA-N. The full InChI is InChI=1S/C66H68N8O7/c1-12-36-28(3)46-21-54-41-25-80-26-43-61-63-39(14-16-57(76)79-11)31(6)49(72-63)20-45-33(8)42(55(70-45)22-47-29(4)37(13-2)53(68-47)24-51-35(10)60(66(43)78)65(61)74-51)27-81-58(77)17-15-38-30(5)48(19-44(69-54)32(41)7)71-62(38)40-18-56(75)59-34(9)50(73-64(40)59)23-52(36)67-46/h19-24,30-31,38-39,43,71-72,75,78H,12-18,25-27H2,1-11H3/b48-19+,49-20-,52-23?,53-24+,54-21?,55-22-,62-40-,63-61+.

What are the key properties of methyl 3-[(9S,10S,51S,52S)-23,43-diethyl-16,36-dihydroxy-2,10,24,30,44,51,57,60-octamethyl-6-oxo-5,33-dioxa-12,19,28,39,48,55,56,59-octazatridecacyclo[33.13.6.111,29.117,20.122,25.137,40.142,45.150,53.03,47.09,13.014,18.027,31.038,54]hexaconta-1(48),2,11(58),13,16,18,20(60),21,23,25(59),26,28,30,36,38,40(57),41,43,45(56),46,49,53-docosaen-52-yl]propanoate?

methyl 3-[(9S,10S,51S,52S)-23,43-diethyl-16,36-dihydroxy-2,10,24,30,44,51,57,60-octamethyl-6-oxo-5,33-dioxa-12,19,28,39,48,55,56,59-octazatridecacyclo[33.13.6.111,29.117,20.122,25.137,40.142,45.150,53.03,47.09,13.014,18.027,31.038,54]hexaconta-1(48),2,11(58),13,16,18,20(60),21,23,25(59),26,28,30,36,38,40(57),41,43,45(56),46,49,53-docosaen-52-yl]propanoate has a molecular weight of 1085.32 g/mol, XLogP of 11.86, 5 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(9S,10S,51S,52S)-23,43-diethyl-16,36-dihydroxy-2,10,24,30,44,51,57,60-octamethyl-6-oxo-5,33-dioxa-12,19,28,39,48,55,56,59-octazatridecacyclo[33.13.6.111,29.117,20.122,25.137,40.142,45.150,53.03,47.09,13.014,18.027,31.038,54]hexaconta-1(48),2,11(58),13,16,18,20(60),21,23,25(59),26,28,30,36,38,40(57),41,43,45(56),46,49,53-docosaen-52-yl]propanoate is sourced from PubChem (CID 135424573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).