(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(1R,2R,4E)-1-hydroxy-2-methylhepta-4,6-dienyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone

C66H114N8O12 — CID 158561621

About (2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(1R,2R,4E)-1-hydroxy-2-methylhepta-4,6-dienyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone

(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(1R,2R,4E)-1-hydroxy-2-methylhepta-4,6-dienyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone (PubChem CID 158561621) has the molecular formula C66H114N8O12 and a molecular weight of 1211.68 g/mol. Its IUPAC name is (2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(1R,2R,4E)-1-hydroxy-2-methylhepta-4,6-dienyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone.

Molecular Properties

• Compound Name: (2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(1R,2R,4E)-1-hydroxy-2-methylhepta-4,6-dienyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
• PubChem CID: 158561621
• Molecular Formula: C66H114N8O12
• Molecular Weight: 1211.68 g/mol
• Exact Mass: 1210.86
• IUPAC Name: (2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(1R,2R,4E)-1-hydroxy-2-methylhepta-4,6-dienyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
• SMILES: C=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)C[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[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/C66H114N8O12/c1-25-27-28-29-44(15)59(79)58-55(77)35-47(26-2)62(82)68(18)37-56(78)69(19)49(30-38(3)4)54(76)36-48(42(11)12)63(83)70(20)50(31-39(5)6)53(75)34-45(16)60(80)67-46(17)61(81)71(21)51(32-40(7)8)64(84)72(22)52(33-41(9)10)65(85)73(23)57(43(13)14)66(86)74(58)24/h25,27-28,38-52,57-59,79H,1,26,29-37H2,2-24H3,(H,67,80)/b28-27+/t44-,45-,46-,47-,48+,49+,50+,51+,52+,57+,58-,59-/m1/s1
• InChIKey: ZGLMFFPXVRBTJB-BDFHZRDBSA-N
• XLogP: 6.71
• TPSA: 242.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.68
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(1R,2R,4E)-1-hydroxy-2-methylhepta-4,6-dienyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

The IUPAC name of (2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(1R,2R,4E)-1-hydroxy-2-methylhepta-4,6-dienyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone (CID 158561621) is (2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(1R,2R,4E)-1-hydroxy-2-methylhepta-4,6-dienyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone.

What is the SMILES notation for (2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(1R,2R,4E)-1-hydroxy-2-methylhepta-4,6-dienyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

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

The InChIKey is ZGLMFFPXVRBTJB-BDFHZRDBSA-N. The full InChI is InChI=1S/C66H114N8O12/c1-25-27-28-29-44(15)59(79)58-55(77)35-47(26-2)62(82)68(18)37-56(78)69(19)49(30-38(3)4)54(76)36-48(42(11)12)63(83)70(20)50(31-39(5)6)53(75)34-45(16)60(80)67-46(17)61(81)71(21)51(32-40(7)8)64(84)72(22)52(33-41(9)10)65(85)73(23)57(43(13)14)66(86)74(58)24/h25,27-28,38-52,57-59,79H,1,26,29-37H2,2-24H3,(H,67,80)/b28-27+/t44-,45-,46-,47-,48+,49+,50+,51+,52+,57+,58-,59-/m1/s1.

What are the key properties of (2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(1R,2R,4E)-1-hydroxy-2-methylhepta-4,6-dienyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(1R,2R,4E)-1-hydroxy-2-methylhepta-4,6-dienyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone has a molecular weight of 1211.68 g/mol, XLogP of 6.71, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(1R,2R,4E)-1-hydroxy-2-methylhepta-4,6-dienyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone is sourced from PubChem (CID 158561621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).