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

C61H109N11O14 — CID 162645902

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

(3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-33-[(1R)-1-methoxyethyl]-1,3,4,10,13,21,24,28-octamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 162645902) has the molecular formula C61H109N11O14 and a molecular weight of 1220.61 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-33-[(1R)-1-methoxyethyl]-1,3,4,10,13,21,24,28-octamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-33-[(1R)-1-methoxyethyl]-1,3,4,10,13,21,24,28-octamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 162645902
• Molecular Formula: C61H109N11O14
• Molecular Weight: 1220.61 g/mol
• Exact Mass: 1219.82
• IUPAC Name: (3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-33-[(1R)-1-methoxyethyl]-1,3,4,10,13,21,24,28-octamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@@H](C)OC)C(=O)N[C@@H](CC(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@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C61H109N11O14/c1-24-25-26-36(12)50(74)49-56(80)67-46(40(16)73)60(84)68(18)39(15)57(81)71(21)48(41(17)86-23)55(79)66-43(28-32(4)5)58(82)69(19)45(30-34(8)9)54(78)63-37(13)51(75)62-38(14)52(76)64-42(27-31(2)3)53(77)65-44(29-33(6)7)59(83)70(20)47(35(10)11)61(85)72(49)22/h24-25,31-50,73-74H,26-30H2,1-23H3,(H,62,75)(H,63,78)(H,64,76)(H,65,77)(H,66,79)(H,67,80)/b25-24+/t36-,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,48+,49+,50-/m1/s1
• InChIKey: XUTXEOCJWAIGEJ-QJANPTINSA-N
• XLogP: 1.32
• TPSA: 325.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.61
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-33-[(1R)-1-methoxyethyl]-1,3,4,10,13,21,24,28-octamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 162645902) is (3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-33-[(1R)-1-methoxyethyl]-1,3,4,10,13,21,24,28-octamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

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

The canonical SMILES for (3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-33-[(1R)-1-methoxyethyl]-1,3,4,10,13,21,24,28-octamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@@H](C)OC)C(=O)N[C@@H](CC(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@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.

What is the InChIKey of (3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-33-[(1R)-1-methoxyethyl]-1,3,4,10,13,21,24,28-octamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is XUTXEOCJWAIGEJ-QJANPTINSA-N. The full InChI is InChI=1S/C61H109N11O14/c1-24-25-26-36(12)50(74)49-56(80)67-46(40(16)73)60(84)68(18)39(15)57(81)71(21)48(41(17)86-23)55(79)66-43(28-32(4)5)58(82)69(19)45(30-34(8)9)54(78)63-37(13)51(75)62-38(14)52(76)64-42(27-31(2)3)53(77)65-44(29-33(6)7)59(83)70(20)47(35(10)11)61(85)72(49)22/h24-25,31-50,73-74H,26-30H2,1-23H3,(H,62,75)(H,63,78)(H,64,76)(H,65,77)(H,66,79)(H,67,80)/b25-24+/t36-,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,48+,49+,50-/m1/s1.

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

(3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-33-[(1R)-1-methoxyethyl]-1,3,4,10,13,21,24,28-octamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1220.61 g/mol, XLogP of 1.32, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-6-[(1R)-1-hydroxyethyl]-9-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-33-[(1R)-1-methoxyethyl]-1,3,4,10,13,21,24,28-octamethyl-15,18,27,30-tetrakis(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 162645902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).