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

C66H117N11O14 — CID 140613565

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

3-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methoxy]propanal (PubChem CID 140613565) has the molecular formula C66H117N11O14 and a molecular weight of 1288.72 g/mol. Its IUPAC name is 3-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methoxy]propanal.

Molecular Properties

• Compound Name: 3-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methoxy]propanal
• PubChem CID: 140613565
• Molecular Formula: C66H117N11O14
• Molecular Weight: 1288.72 g/mol
• Exact Mass: 1287.88
• IUPAC Name: 3-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methoxy]propanal
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](COCCC=O)C(=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/C66H117N11O14/c1-25-27-29-43(15)55(79)54-59(83)69-46(26-2)61(85)75(22)51(36-91-31-28-30-78)64(88)71(18)48(33-38(5)6)58(82)70-52(41(11)12)65(89)72(19)47(32-37(3)4)57(81)67-44(16)56(80)68-45(17)60(84)73(20)49(34-39(7)8)62(86)74(21)50(35-40(9)10)63(87)76(23)53(42(13)14)66(90)77(54)24/h25,27,30,37-55,79H,26,28-29,31-36H2,1-24H3,(H,67,81)(H,68,80)(H,69,83)(H,70,82)/b27-25+/t43-,44+,45-,46+,47+,48+,49+,50+,51-,52+,53+,54+,55-/m1/s1
• InChIKey: CAATUEJEWLHTSO-ZQNHTXESSA-N
• XLogP: 3.24
• TPSA: 305.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1288.72
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methoxy]propanal (CID 140613565) is 3-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methoxy]propanal.

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

The canonical SMILES for 3-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methoxy]propanal is C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](COCCC=O)C(=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 3-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methoxy]propanal?

The InChIKey is CAATUEJEWLHTSO-ZQNHTXESSA-N. The full InChI is InChI=1S/C66H117N11O14/c1-25-27-29-43(15)55(79)54-59(83)69-46(26-2)61(85)75(22)51(36-91-31-28-30-78)64(88)71(18)48(33-38(5)6)58(82)70-52(41(11)12)65(89)72(19)47(32-37(3)4)57(81)67-44(16)56(80)68-45(17)60(84)73(20)49(34-39(7)8)62(86)74(21)50(35-40(9)10)63(87)76(23)53(42(13)14)66(90)77(54)24/h25,27,30,37-55,79H,26,28-29,31-36H2,1-24H3,(H,67,81)(H,68,80)(H,69,83)(H,70,82)/b27-25+/t43-,44+,45-,46+,47+,48+,49+,50+,51-,52+,53+,54+,55-/m1/s1.

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

3-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methoxy]propanal has a molecular weight of 1288.72 g/mol, XLogP of 3.24, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methoxy]propanal is sourced from PubChem (CID 140613565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).