methyl (E,5R)-5-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-34-yl]hex-2-enoate

C71H122N10O16 — CID 162151858

About methyl (E,5R)-5-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-34-yl]hex-2-enoate

methyl (E,5R)-5-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-34-yl]hex-2-enoate (PubChem CID 162151858) has the molecular formula C71H122N10O16 and a molecular weight of 1371.81 g/mol. Its IUPAC name is methyl (E,5R)-5-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-34-yl]hex-2-enoate.

Molecular Properties

• Compound Name: methyl (E,5R)-5-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-34-yl]hex-2-enoate
• PubChem CID: 162151858
• Molecular Formula: C71H122N10O16
• Molecular Weight: 1371.81 g/mol
• Exact Mass: 1370.90
• IUPAC Name: methyl (E,5R)-5-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-34-yl]hex-2-enoate
• SMILES: CC[C@@H]1NC(=O)[C@@H]2[C@@H]([C@H](C)C/C=C/C(=O)OC)ON2C(=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)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H]([C@@H](C)OCCCCN2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O
• InChI: InChI=1S/C71H122N10O16/c1-24-52-68(90)74(17)49(15)66(88)79(22)60(50(16)96-33-26-25-30-80-31-34-95-35-32-80)57(83)40-51(44(8)9)67(89)75(18)53(36-41(2)3)56(82)39-47(13)63(85)72-48(14)65(87)76(19)54(37-42(4)5)69(91)77(20)55(38-43(6)7)70(92)78(21)59(45(10)11)71(93)81-61(64(86)73-52)62(97-81)46(12)28-27-29-58(84)94-23/h27,29,41-55,59-62H,24-26,28,30-40H2,1-23H3,(H,72,85)(H,73,86)/b29-27+/t46-,47-,48-,49-,50-,51+,52+,53+,54+,55+,59+,60+,61+,62-/m1/s1
• InChIKey: VLSJSRHELZUXCI-JTZDVELKSA-N
• XLogP: 4.79
• TPSA: 291.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1371.81
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E,5R)-5-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-34-yl]hex-2-enoate?

The IUPAC name of methyl (E,5R)-5-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-34-yl]hex-2-enoate (CID 162151858) is methyl (E,5R)-5-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-34-yl]hex-2-enoate.

What is the SMILES notation for methyl (E,5R)-5-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-34-yl]hex-2-enoate?

The canonical SMILES for methyl (E,5R)-5-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-34-yl]hex-2-enoate is CC[C@@H]1NC(=O)[C@@H]2[C@@H]([C@H](C)C/C=C/C(=O)OC)ON2C(=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)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H]([C@@H](C)OCCCCN2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O.

What is the InChIKey of methyl (E,5R)-5-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-34-yl]hex-2-enoate?

The InChIKey is VLSJSRHELZUXCI-JTZDVELKSA-N. The full InChI is InChI=1S/C71H122N10O16/c1-24-52-68(90)74(17)49(15)66(88)79(22)60(50(16)96-33-26-25-30-80-31-34-95-35-32-80)57(83)40-51(44(8)9)67(89)75(18)53(36-41(2)3)56(82)39-47(13)63(85)72-48(14)65(87)76(19)54(37-42(4)5)69(91)77(20)55(38-43(6)7)70(92)78(21)59(45(10)11)71(93)81-61(64(86)73-52)62(97-81)46(12)28-27-29-58(84)94-23/h27,29,41-55,59-62H,24-26,28,30-40H2,1-23H3,(H,72,85)(H,73,86)/b29-27+/t46-,47-,48-,49-,50-,51+,52+,53+,54+,55+,59+,60+,61+,62-/m1/s1.

What are the key properties of methyl (E,5R)-5-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-34-yl]hex-2-enoate?

methyl (E,5R)-5-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-34-yl]hex-2-enoate has a molecular weight of 1371.81 g/mol, XLogP of 4.79, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,5R)-5-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-34-yl]hex-2-enoate is sourced from PubChem (CID 162151858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).