(3Z,6S,16S,19R,22S,25R,28R,31S,34S,36R)-28-benzyl-19,22-di(butan-2-yl)-3-ethylidene-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone

C60H97N11O14 — CID 163053088

About (3Z,6S,16S,19R,22S,25R,28R,31S,34S,36R)-28-benzyl-19,22-di(butan-2-yl)-3-ethylidene-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone

(3Z,6S,16S,19R,22S,25R,28R,31S,34S,36R)-28-benzyl-19,22-di(butan-2-yl)-3-ethylidene-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone (PubChem CID 163053088) has the molecular formula C60H97N11O14 and a molecular weight of 1196.50 g/mol. Its IUPAC name is (3Z,6S,16S,19R,22S,25R,28R,31S,34S,36R)-28-benzyl-19,22-di(butan-2-yl)-3-ethylidene-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone.

Molecular Properties

• Compound Name: (3Z,6S,16S,19R,22S,25R,28R,31S,34S,36R)-28-benzyl-19,22-di(butan-2-yl)-3-ethylidene-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone
• PubChem CID: 163053088
• Molecular Formula: C60H97N11O14
• Molecular Weight: 1196.50 g/mol
• Exact Mass: 1195.72
• IUPAC Name: (3Z,6S,16S,19R,22S,25R,28R,31S,34S,36R)-28-benzyl-19,22-di(butan-2-yl)-3-ethylidene-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone
• SMILES: C/C=C1\NC(=O)[C@H](CCO)NC(=O)CC(CCCCC)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)CC)NC(=O)[C@H](C(C)CC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCO)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
• InChI: InChI=1S/C60H97N11O14/c1-11-15-17-22-39-30-48(75)63-42(23-25-72)53(78)64-41(14-4)60(85)71-33-40(74)31-47(71)57(82)65-43(24-26-73)54(79)67-46(29-38-20-18-16-19-21-38)55(80)66-45(28-35(7)8)56(81)69-51(37(10)13-3)59(84)70-50(36(9)12-2)58(83)68-44(27-34(5)6)52(77)61-32-49(76)62-39/h14,16,18-21,34-37,39-40,42-47,50-51,72-74H,11-13,15,17,22-33H2,1-10H3,(H,61,77)(H,62,76)(H,63,75)(H,64,78)(H,65,82)(H,66,80)(H,67,79)(H,68,83)(H,69,81)(H,70,84)/b41-14-/t36?,37?,39?,40-,42+,43+,44+,45-,46-,47+,50-,51+/m1/s1
• InChIKey: AQBJITSSPIIUAM-LICCGWRCSA-N
• XLogP: 0.14
• TPSA: 372.00 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.50
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

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 (3Z,6S,16S,19R,22S,25R,28R,31S,34S,36R)-28-benzyl-19,22-di(butan-2-yl)-3-ethylidene-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone?

The IUPAC name of (3Z,6S,16S,19R,22S,25R,28R,31S,34S,36R)-28-benzyl-19,22-di(butan-2-yl)-3-ethylidene-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone (CID 163053088) is (3Z,6S,16S,19R,22S,25R,28R,31S,34S,36R)-28-benzyl-19,22-di(butan-2-yl)-3-ethylidene-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone.

What is the SMILES notation for (3Z,6S,16S,19R,22S,25R,28R,31S,34S,36R)-28-benzyl-19,22-di(butan-2-yl)-3-ethylidene-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone?

The canonical SMILES for (3Z,6S,16S,19R,22S,25R,28R,31S,34S,36R)-28-benzyl-19,22-di(butan-2-yl)-3-ethylidene-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone is C/C=C1\NC(=O)[C@H](CCO)NC(=O)CC(CCCCC)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)CC)NC(=O)[C@H](C(C)CC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCO)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.

What is the InChIKey of (3Z,6S,16S,19R,22S,25R,28R,31S,34S,36R)-28-benzyl-19,22-di(butan-2-yl)-3-ethylidene-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone?

The InChIKey is AQBJITSSPIIUAM-LICCGWRCSA-N. The full InChI is InChI=1S/C60H97N11O14/c1-11-15-17-22-39-30-48(75)63-42(23-25-72)53(78)64-41(14-4)60(85)71-33-40(74)31-47(71)57(82)65-43(24-26-73)54(79)67-46(29-38-20-18-16-19-21-38)55(80)66-45(28-35(7)8)56(81)69-51(37(10)13-3)59(84)70-50(36(9)12-2)58(83)68-44(27-34(5)6)52(77)61-32-49(76)62-39/h14,16,18-21,34-37,39-40,42-47,50-51,72-74H,11-13,15,17,22-33H2,1-10H3,(H,61,77)(H,62,76)(H,63,75)(H,64,78)(H,65,82)(H,66,80)(H,67,79)(H,68,83)(H,69,81)(H,70,84)/b41-14-/t36?,37?,39?,40-,42+,43+,44+,45-,46-,47+,50-,51+/m1/s1.

What are the key properties of (3Z,6S,16S,19R,22S,25R,28R,31S,34S,36R)-28-benzyl-19,22-di(butan-2-yl)-3-ethylidene-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone?

(3Z,6S,16S,19R,22S,25R,28R,31S,34S,36R)-28-benzyl-19,22-di(butan-2-yl)-3-ethylidene-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone has a molecular weight of 1196.50 g/mol, XLogP of 0.14, 18 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,6S,16S,19R,22S,25R,28R,31S,34S,36R)-28-benzyl-19,22-di(butan-2-yl)-3-ethylidene-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone is sourced from PubChem (CID 163053088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).