(1S,4S,7S,10R,13S,16S,19S,22S,28S,31S,32R)-28-ethyl-32-[(E,2R)-hex-4-en-2-yl]-2,5,8,10,13,17,23,26,34,36-decamethyl-4,7,16,22-tetrakis(2-methylpropyl)-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone

C61H107N11O12 — CID 155007184

About (1S,4S,7S,10R,13S,16S,19S,22S,28S,31S,32R)-28-ethyl-32-[(E,2R)-hex-4-en-2-yl]-2,5,8,10,13,17,23,26,34,36-decamethyl-4,7,16,22-tetrakis(2-methylpropyl)-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone

(1S,4S,7S,10R,13S,16S,19S,22S,28S,31S,32R)-28-ethyl-32-[(E,2R)-hex-4-en-2-yl]-2,5,8,10,13,17,23,26,34,36-decamethyl-4,7,16,22-tetrakis(2-methylpropyl)-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone (PubChem CID 155007184) has the molecular formula C61H107N11O12 and a molecular weight of 1186.59 g/mol. Its IUPAC name is (1S,4S,7S,10R,13S,16S,19S,22S,28S,31S,32R)-28-ethyl-32-[(E,2R)-hex-4-en-2-yl]-2,5,8,10,13,17,23,26,34,36-decamethyl-4,7,16,22-tetrakis(2-methylpropyl)-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone.

Molecular Properties

• Compound Name: (1S,4S,7S,10R,13S,16S,19S,22S,28S,31S,32R)-28-ethyl-32-[(E,2R)-hex-4-en-2-yl]-2,5,8,10,13,17,23,26,34,36-decamethyl-4,7,16,22-tetrakis(2-methylpropyl)-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone
• PubChem CID: 155007184
• Molecular Formula: C61H107N11O12
• Molecular Weight: 1186.59 g/mol
• Exact Mass: 1185.81
• IUPAC Name: (1S,4S,7S,10R,13S,16S,19S,22S,28S,31S,32R)-28-ethyl-32-[(E,2R)-hex-4-en-2-yl]-2,5,8,10,13,17,23,26,34,36-decamethyl-4,7,16,22-tetrakis(2-methylpropyl)-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone
• SMILES: C/C=C/C[C@@H](C)[C@H]1OC(C)[C@H]2C(=O)N(C)[C@@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=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)N2C
• InChI: InChI=1S/C61H107N11O12/c1-24-26-27-38(13)51-50-55(77)64-42(25-2)57(79)66(17)32-47(73)67(18)43(28-33(3)4)54(76)65-48(37(11)12)60(82)68(19)44(29-34(5)6)53(75)62-39(14)52(74)63-40(15)56(78)69(20)45(30-35(7)8)58(80)70(21)46(31-36(9)10)59(81)71(22)49(41(16)84-51)61(83)72(50)23/h24,26,33-46,48-51H,25,27-32H2,1-23H3,(H,62,75)(H,63,74)(H,64,77)(H,65,76)/b26-24+/t38-,39+,40-,41?,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1
• InChIKey: ZJZUKICACONHME-XXWVNPFLSA-N
• XLogP: 3.04
• TPSA: 267.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1186.59
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,10R,13S,16S,19S,22S,28S,31S,32R)-28-ethyl-32-[(E,2R)-hex-4-en-2-yl]-2,5,8,10,13,17,23,26,34,36-decamethyl-4,7,16,22-tetrakis(2-methylpropyl)-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone?

The IUPAC name of (1S,4S,7S,10R,13S,16S,19S,22S,28S,31S,32R)-28-ethyl-32-[(E,2R)-hex-4-en-2-yl]-2,5,8,10,13,17,23,26,34,36-decamethyl-4,7,16,22-tetrakis(2-methylpropyl)-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone (CID 155007184) is (1S,4S,7S,10R,13S,16S,19S,22S,28S,31S,32R)-28-ethyl-32-[(E,2R)-hex-4-en-2-yl]-2,5,8,10,13,17,23,26,34,36-decamethyl-4,7,16,22-tetrakis(2-methylpropyl)-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone.

What is the SMILES notation for (1S,4S,7S,10R,13S,16S,19S,22S,28S,31S,32R)-28-ethyl-32-[(E,2R)-hex-4-en-2-yl]-2,5,8,10,13,17,23,26,34,36-decamethyl-4,7,16,22-tetrakis(2-methylpropyl)-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone?

The canonical SMILES for (1S,4S,7S,10R,13S,16S,19S,22S,28S,31S,32R)-28-ethyl-32-[(E,2R)-hex-4-en-2-yl]-2,5,8,10,13,17,23,26,34,36-decamethyl-4,7,16,22-tetrakis(2-methylpropyl)-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone is C/C=C/C[C@@H](C)[C@H]1OC(C)[C@H]2C(=O)N(C)[C@@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=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)N2C.

What is the InChIKey of (1S,4S,7S,10R,13S,16S,19S,22S,28S,31S,32R)-28-ethyl-32-[(E,2R)-hex-4-en-2-yl]-2,5,8,10,13,17,23,26,34,36-decamethyl-4,7,16,22-tetrakis(2-methylpropyl)-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone?

The InChIKey is ZJZUKICACONHME-XXWVNPFLSA-N. The full InChI is InChI=1S/C61H107N11O12/c1-24-26-27-38(13)51-50-55(77)64-42(25-2)57(79)66(17)32-47(73)67(18)43(28-33(3)4)54(76)65-48(37(11)12)60(82)68(19)44(29-34(5)6)53(75)62-39(14)52(74)63-40(15)56(78)69(20)45(30-35(7)8)58(80)70(21)46(31-36(9)10)59(81)71(22)49(41(16)84-51)61(83)72(50)23/h24,26,33-46,48-51H,25,27-32H2,1-23H3,(H,62,75)(H,63,74)(H,64,77)(H,65,76)/b26-24+/t38-,39+,40-,41?,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1.

What are the key properties of (1S,4S,7S,10R,13S,16S,19S,22S,28S,31S,32R)-28-ethyl-32-[(E,2R)-hex-4-en-2-yl]-2,5,8,10,13,17,23,26,34,36-decamethyl-4,7,16,22-tetrakis(2-methylpropyl)-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone?

(1S,4S,7S,10R,13S,16S,19S,22S,28S,31S,32R)-28-ethyl-32-[(E,2R)-hex-4-en-2-yl]-2,5,8,10,13,17,23,26,34,36-decamethyl-4,7,16,22-tetrakis(2-methylpropyl)-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone has a molecular weight of 1186.59 g/mol, XLogP of 3.04, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,7S,10R,13S,16S,19S,22S,28S,31S,32R)-28-ethyl-32-[(E,2R)-hex-4-en-2-yl]-2,5,8,10,13,17,23,26,34,36-decamethyl-4,7,16,22-tetrakis(2-methylpropyl)-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone is sourced from PubChem (CID 155007184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).