2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24,30-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl]oxy]ethyl 4-methylpiperazine-1-carboxylate

C72H127N13O15 — CID 50908034

About 2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24,30-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl]oxy]ethyl 4-methylpiperazine-1-carboxylate

2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24,30-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl]oxy]ethyl 4-methylpiperazine-1-carboxylate (PubChem CID 50908034) has the molecular formula C72H127N13O15 and a molecular weight of 1414.88 g/mol. Its IUPAC name is 2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24,30-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl]oxy]ethyl 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24,30-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl]oxy]ethyl 4-methylpiperazine-1-carboxylate
• PubChem CID: 50908034
• Molecular Formula: C72H127N13O15
• Molecular Weight: 1414.88 g/mol
• Exact Mass: 1413.96
• IUPAC Name: 2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24,30-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl]oxy]ethyl 4-methylpiperazine-1-carboxylate
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N2CC(OCCOC(=O)N3CCN(C)CC3)C[C@@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C72H127N13O15/c1-25-27-28-47(15)60(86)59-64(90)75-51(26-2)66(92)85-40-50(99-33-34-100-72(98)84-31-29-77(18)30-32-84)39-56(85)69(95)78(19)53(36-42(5)6)63(89)76-57(45(11)12)70(96)79(20)52(35-41(3)4)62(88)73-48(16)61(87)74-49(17)65(91)80(21)54(37-43(7)8)67(93)81(22)55(38-44(9)10)68(94)82(23)58(46(13)14)71(97)83(59)24/h25,27,41-60,86H,26,28-40H2,1-24H3,(H,73,88)(H,74,87)(H,75,90)(H,76,89)/b27-25+/t47-,48+,49-,50?,51+,52+,53+,54+,55+,56-,57+,58+,59+,60-/m1/s1
• InChIKey: KLJRNVQLYKSAOY-LMEKDNBQSA-N
• XLogP: 3.18
• TPSA: 320.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1414.88
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24,30-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl]oxy]ethyl 4-methylpiperazine-1-carboxylate?

The IUPAC name of 2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24,30-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl]oxy]ethyl 4-methylpiperazine-1-carboxylate (CID 50908034) is 2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24,30-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl]oxy]ethyl 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for 2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24,30-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl]oxy]ethyl 4-methylpiperazine-1-carboxylate?

The canonical SMILES for 2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24,30-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl]oxy]ethyl 4-methylpiperazine-1-carboxylate is C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N2CC(OCCOC(=O)N3CCN(C)CC3)C[C@@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.

What is the InChIKey of 2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24,30-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl]oxy]ethyl 4-methylpiperazine-1-carboxylate?

The InChIKey is KLJRNVQLYKSAOY-LMEKDNBQSA-N. The full InChI is InChI=1S/C72H127N13O15/c1-25-27-28-47(15)60(86)59-64(90)75-51(26-2)66(92)85-40-50(99-33-34-100-72(98)84-31-29-77(18)30-32-84)39-56(85)69(95)78(19)53(36-42(5)6)63(89)76-57(45(11)12)70(96)79(20)52(35-41(3)4)62(88)73-48(16)61(87)74-49(17)65(91)80(21)54(37-43(7)8)67(93)81(22)55(38-44(9)10)68(94)82(23)58(46(13)14)71(97)83(59)24/h25,27,41-60,86H,26,28-40H2,1-24H3,(H,73,88)(H,74,87)(H,75,90)(H,76,89)/b27-25+/t47-,48+,49-,50?,51+,52+,53+,54+,55+,56-,57+,58+,59+,60-/m1/s1.

What are the key properties of 2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24,30-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl]oxy]ethyl 4-methylpiperazine-1-carboxylate?

2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24,30-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl]oxy]ethyl 4-methylpiperazine-1-carboxylate has a molecular weight of 1414.88 g/mol, XLogP of 3.18, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33R)-3-ethyl-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24,30-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9,27-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-35-yl]oxy]ethyl 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 50908034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).