(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-hydroxyethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2R)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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

C62H111N11O14 — CID 59257766

About (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-hydroxyethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2R)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-hydroxyethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2R)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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 59257766) has the molecular formula C62H111N11O14 and a molecular weight of 1234.63 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-hydroxyethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2R)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-hydroxyethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2R)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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: 59257766
• Molecular Formula: C62H111N11O14
• Molecular Weight: 1234.63 g/mol
• Exact Mass: 1233.83
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-hydroxyethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2R)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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)CC(=O)N(C)[C@@H](CC(C)C)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)[C@@H](C[C@@H](C)CO)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C62H111N11O14/c1-23-24-25-39(13)52(77)51-57(82)67-49(42(16)75)61(86)68(17)31-48(76)69(18)45(28-35(6)7)55(80)65-43(26-33(2)3)59(84)71(20)46(29-36(8)9)54(79)63-40(14)53(78)64-41(15)58(83)70(19)47(30-38(12)32-74)56(81)66-44(27-34(4)5)60(85)72(21)50(37(10)11)62(87)73(51)22/h23-24,33-47,49-52,74-75,77H,25-32H2,1-22H3,(H,63,79)(H,64,78)(H,65,80)(H,66,81)(H,67,82)/b24-23+/t38-,39-,40+,41-,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
• InChIKey: TWKKZILIYMFFBB-ULDOHKSTSA-N
• XLogP: 1.26
• TPSA: 328.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.63
LogP ≤ 5	1.26
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 (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-hydroxyethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2R)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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 (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-hydroxyethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2R)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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 59257766) is (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-hydroxyethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2R)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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 (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-hydroxyethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2R)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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 (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-hydroxyethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2R)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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)CC(=O)N(C)[C@@H](CC(C)C)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)[C@@H](C[C@@H](C)CO)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 (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-hydroxyethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2R)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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 TWKKZILIYMFFBB-ULDOHKSTSA-N. The full InChI is InChI=1S/C62H111N11O14/c1-23-24-25-39(13)52(77)51-57(82)67-49(42(16)75)61(86)68(17)31-48(76)69(18)45(28-35(6)7)55(80)65-43(26-33(2)3)59(84)71(20)46(29-36(8)9)54(79)63-40(14)53(78)64-41(15)58(83)70(19)47(30-38(12)32-74)56(81)66-44(27-34(4)5)60(85)72(21)50(37(10)11)62(87)73(51)22/h23-24,33-47,49-52,74-75,77H,25-32H2,1-22H3,(H,63,79)(H,64,78)(H,65,80)(H,66,81)(H,67,82)/b24-23+/t38-,39-,40+,41-,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-hydroxyethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2R)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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?

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-hydroxyethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2R)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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 1234.63 g/mol, XLogP of 1.26, 17 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-hydroxyethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2R)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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 59257766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).