methyl 3-[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-methyloxolan-2-yl]oxypropanoate

C64H113N11O15 — CID 162643165

About methyl 3-[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-methyloxolan-2-yl]oxypropanoate

methyl 3-[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-methyloxolan-2-yl]oxypropanoate (PubChem CID 162643165) has the molecular formula C64H113N11O15 and a molecular weight of 1276.67 g/mol. Its IUPAC name is methyl 3-[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-methyloxolan-2-yl]oxypropanoate.

Molecular Properties

• Compound Name: methyl 3-[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-methyloxolan-2-yl]oxypropanoate
• PubChem CID: 162643165
• Molecular Formula: C64H113N11O15
• Molecular Weight: 1276.67 g/mol
• Exact Mass: 1275.84
• IUPAC Name: methyl 3-[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-methyloxolan-2-yl]oxypropanoate
• SMILES: CC[C@@H]1NC(=O)[C@H]([C@@H]2OC(OCCC(=O)OC)C[C@H]2C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C64H113N11O15/c1-25-43-60(83)69(17)33-48(76)70(18)44(28-34(2)3)57(80)68-51(38(10)11)63(86)71(19)45(29-35(4)5)56(79)65-41(15)55(78)66-42(16)59(82)72(20)46(30-36(6)7)61(84)73(21)47(31-37(8)9)62(85)74(22)52(39(12)13)64(87)75(23)53(58(81)67-43)54-40(14)32-50(90-54)89-27-26-49(77)88-24/h34-47,50-54H,25-33H2,1-24H3,(H,65,79)(H,66,78)(H,67,81)(H,68,80)/t40-,41+,42-,43+,44+,45+,46+,47+,50?,51+,52+,53+,54-/m1/s1
• InChIKey: SVWVBUTVXVOFTA-GFGBOUQXSA-N
• XLogP: 2.64
• TPSA: 303.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1276.67
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-methyloxolan-2-yl]oxypropanoate?

The IUPAC name of methyl 3-[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-methyloxolan-2-yl]oxypropanoate (CID 162643165) is methyl 3-[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-methyloxolan-2-yl]oxypropanoate.

What is the SMILES notation for methyl 3-[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-methyloxolan-2-yl]oxypropanoate?

The canonical SMILES for methyl 3-[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-methyloxolan-2-yl]oxypropanoate is CC[C@@H]1NC(=O)[C@H]([C@@H]2OC(OCCC(=O)OC)C[C@H]2C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of methyl 3-[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-methyloxolan-2-yl]oxypropanoate?

The InChIKey is SVWVBUTVXVOFTA-GFGBOUQXSA-N. The full InChI is InChI=1S/C64H113N11O15/c1-25-43-60(83)69(17)33-48(76)70(18)44(28-34(2)3)57(80)68-51(38(10)11)63(86)71(19)45(29-35(4)5)56(79)65-41(15)55(78)66-42(16)59(82)72(20)46(30-36(6)7)61(84)73(21)47(31-37(8)9)62(85)74(22)52(39(12)13)64(87)75(23)53(58(81)67-43)54-40(14)32-50(90-54)89-27-26-49(77)88-24/h34-47,50-54H,25-33H2,1-24H3,(H,65,79)(H,66,78)(H,67,81)(H,68,80)/t40-,41+,42-,43+,44+,45+,46+,47+,50?,51+,52+,53+,54-/m1/s1.

What are the key properties of methyl 3-[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-methyloxolan-2-yl]oxypropanoate?

methyl 3-[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-methyloxolan-2-yl]oxypropanoate has a molecular weight of 1276.67 g/mol, XLogP of 2.64, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-methyloxolan-2-yl]oxypropanoate is sourced from PubChem (CID 162643165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).