2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,33R)-3-ethyl-30-[(1R)-1-hydroxyethyl]-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(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 piperidine-1-carboxylate

C70H122N12O16 — CID 50908041

About 2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,33R)-3-ethyl-30-[(1R)-1-hydroxyethyl]-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(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 piperidine-1-carboxylate

2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,33R)-3-ethyl-30-[(1R)-1-hydroxyethyl]-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(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 piperidine-1-carboxylate (PubChem CID 50908041) has the molecular formula C70H122N12O16 and a molecular weight of 1387.81 g/mol. Its IUPAC name is 2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,33R)-3-ethyl-30-[(1R)-1-hydroxyethyl]-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(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 piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,33R)-3-ethyl-30-[(1R)-1-hydroxyethyl]-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(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 piperidine-1-carboxylate
• PubChem CID: 50908041
• Molecular Formula: C70H122N12O16
• Molecular Weight: 1387.81 g/mol
• Exact Mass: 1386.91
• IUPAC Name: 2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,33R)-3-ethyl-30-[(1R)-1-hydroxyethyl]-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(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 piperidine-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)N3CCCCC3)C[C@@H]2C(=O)N(C)C([C@@H](C)O)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/C70H122N12O16/c1-23-25-29-44(13)58(84)57-62(88)73-49(24-2)64(90)82-38-48(97-32-33-98-70(96)81-30-27-26-28-31-81)37-53(82)67(93)79(21)56(47(16)83)61(87)74-54(42(9)10)68(94)75(17)50(34-39(3)4)60(86)71-45(14)59(85)72-46(15)63(89)76(18)51(35-40(5)6)65(91)77(19)52(36-41(7)8)66(92)78(20)55(43(11)12)69(95)80(57)22/h23,25,39-58,83-84H,24,26-38H2,1-22H3,(H,71,86)(H,72,85)(H,73,88)(H,74,87)/b25-23+/t44-,45+,46-,47-,48?,49+,50+,51+,52+,53-,54+,55+,56?,57+,58-/m1/s1
• InChIKey: XTCPNEMYTPLFBJ-MBOWXTLOSA-N
• XLogP: 2.75
• TPSA: 337.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1387.81
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	6
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,33R)-3-ethyl-30-[(1R)-1-hydroxyethyl]-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(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 piperidine-1-carboxylate?

The IUPAC name of 2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,33R)-3-ethyl-30-[(1R)-1-hydroxyethyl]-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(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 piperidine-1-carboxylate (CID 50908041) is 2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,33R)-3-ethyl-30-[(1R)-1-hydroxyethyl]-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(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 piperidine-1-carboxylate.

What is the SMILES notation for 2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,33R)-3-ethyl-30-[(1R)-1-hydroxyethyl]-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(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 piperidine-1-carboxylate?

The canonical SMILES for 2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,33R)-3-ethyl-30-[(1R)-1-hydroxyethyl]-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(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 piperidine-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)N3CCCCC3)C[C@@H]2C(=O)N(C)C([C@@H](C)O)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,33R)-3-ethyl-30-[(1R)-1-hydroxyethyl]-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(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 piperidine-1-carboxylate?

The InChIKey is XTCPNEMYTPLFBJ-MBOWXTLOSA-N. The full InChI is InChI=1S/C70H122N12O16/c1-23-25-29-44(13)58(84)57-62(88)73-49(24-2)64(90)82-38-48(97-32-33-98-70(96)81-30-27-26-28-31-81)37-53(82)67(93)79(21)56(47(16)83)61(87)74-54(42(9)10)68(94)75(17)50(34-39(3)4)60(86)71-45(14)59(85)72-46(15)63(89)76(18)51(35-40(5)6)65(91)77(19)52(36-41(7)8)66(92)78(20)55(43(11)12)69(95)80(57)22/h23,25,39-58,83-84H,24,26-38H2,1-22H3,(H,71,86)(H,72,85)(H,73,88)(H,74,87)/b25-23+/t44-,45+,46-,47-,48?,49+,50+,51+,52+,53-,54+,55+,56?,57+,58-/m1/s1.

What are the key properties of 2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,33R)-3-ethyl-30-[(1R)-1-hydroxyethyl]-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(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 piperidine-1-carboxylate?

2-[[(3S,6S,9S,12S,15S,18R,21S,24S,27S,33R)-3-ethyl-30-[(1R)-1-hydroxyethyl]-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(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 piperidine-1-carboxylate has a molecular weight of 1387.81 g/mol, XLogP of 2.75, 18 rotatable bonds, 6 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,33R)-3-ethyl-30-[(1R)-1-hydroxyethyl]-6-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-7,10,13,16,18,21,25,31-octamethyl-12,15,24-tris(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 piperidine-1-carboxylate is sourced from PubChem (CID 50908041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).