(3S,6S,9S,12R,15S,18S,21S,27R,30S,33S)-28,30-diethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25,27-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(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

C65H117N11O14 — CID 51035055

About (3S,6S,9S,12R,15S,18S,21S,27R,30S,33S)-28,30-diethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25,27-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(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,27R,30S,33S)-28,30-diethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25,27-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(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 51035055) has the molecular formula C65H117N11O14 and a molecular weight of 1276.71 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,27R,30S,33S)-28,30-diethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25,27-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(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,27R,30S,33S)-28,30-diethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25,27-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(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: 51035055
• Molecular Formula: C65H117N11O14
• Molecular Weight: 1276.71 g/mol
• Exact Mass: 1275.88
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,27R,30S,33S)-28,30-diethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25,27-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(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@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(CC)[C@H](C)C(=O)N(C)C([C@@H](C)OCCCCO)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)N(C)[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C65H117N11O14/c1-25-30-41(14)54(78)53-58(82)68-46(26-2)61(85)76(27-3)44(17)60(84)74(23)52(45(18)90-32-29-28-31-77)57(81)69-50(39(10)11)64(88)70(19)47(33-36(4)5)56(80)66-42(15)55(79)67-43(16)59(83)71(20)48(34-37(6)7)62(86)72(21)49(35-38(8)9)63(87)73(22)51(40(12)13)65(89)75(53)24/h25,30,36-54,77-78H,26-29,31-35H2,1-24H3,(H,66,80)(H,67,79)(H,68,82)(H,69,81)/b30-25+/t41-,42+,43-,44-,45-,46+,47+,48+,49+,50+,51+,52?,53+,54-/m1/s1
• InChIKey: IYVGVEUAVBBWNK-YVSYYKNOSA-N
• XLogP: 2.79
• TPSA: 308.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1276.71
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18S,21S,27R,30S,33S)-28,30-diethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25,27-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(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,27R,30S,33S)-28,30-diethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25,27-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(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 51035055) is (3S,6S,9S,12R,15S,18S,21S,27R,30S,33S)-28,30-diethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25,27-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(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,27R,30S,33S)-28,30-diethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25,27-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(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,27R,30S,33S)-28,30-diethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25,27-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(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@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(CC)[C@H](C)C(=O)N(C)C([C@@H](C)OCCCCO)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)N(C)[C@@H](C(C)C)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,12R,15S,18S,21S,27R,30S,33S)-28,30-diethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25,27-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(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 IYVGVEUAVBBWNK-YVSYYKNOSA-N. The full InChI is InChI=1S/C65H117N11O14/c1-25-30-41(14)54(78)53-58(82)68-46(26-2)61(85)76(27-3)44(17)60(84)74(23)52(45(18)90-32-29-28-31-77)57(81)69-50(39(10)11)64(88)70(19)47(33-36(4)5)56(80)66-42(15)55(79)67-43(16)59(83)71(20)48(34-37(6)7)62(86)72(21)49(35-38(8)9)63(87)73(22)51(40(12)13)65(89)75(53)24/h25,30,36-54,77-78H,26-29,31-35H2,1-24H3,(H,66,80)(H,67,79)(H,68,82)(H,69,81)/b30-25+/t41-,42+,43-,44-,45-,46+,47+,48+,49+,50+,51+,52?,53+,54-/m1/s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,27R,30S,33S)-28,30-diethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25,27-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(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,27R,30S,33S)-28,30-diethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25,27-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(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 1276.71 g/mol, XLogP of 2.79, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S,21S,27R,30S,33S)-28,30-diethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25,27-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(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 51035055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).