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

C66H117N11O15 — CID 51033627

About (3S,6S,9S,12R,15S,18S,21S,27R,30S,33S)-30-ethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-27-(hydroxymethyl)-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25-octamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-28-prop-2-enyl-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)-30-ethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-27-(hydroxymethyl)-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25-octamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-28-prop-2-enyl-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 51033627) has the molecular formula C66H117N11O15 and a molecular weight of 1304.72 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,27R,30S,33S)-30-ethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-27-(hydroxymethyl)-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25-octamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-28-prop-2-enyl-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)-30-ethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-27-(hydroxymethyl)-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25-octamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-28-prop-2-enyl-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: 51033627
• Molecular Formula: C66H117N11O15
• Molecular Weight: 1304.72 g/mol
• Exact Mass: 1303.87
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,27R,30S,33S)-30-ethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-27-(hydroxymethyl)-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25-octamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-28-prop-2-enyl-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=CCN1C(=O)[C@H](CC)NC(=O)[C@H]([C@H](O)[C@H](C)/C=C/C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)C([C@@H](C)OCCCCO)N(C)C(=O)[C@H]1CO
• InChI: InChI=1S/C66H117N11O15/c1-24-29-42(14)55(80)54-59(84)69-46(26-3)61(86)77(30-25-2)50(36-79)64(89)75(22)53(45(17)92-32-28-27-31-78)58(83)70-51(40(10)11)65(90)71(18)47(33-37(4)5)57(82)67-43(15)56(81)68-44(16)60(85)72(19)48(34-38(6)7)62(87)73(20)49(35-39(8)9)63(88)74(21)52(41(12)13)66(91)76(54)23/h24-25,29,37-55,78-80H,2,26-28,30-36H2,1,3-23H3,(H,67,82)(H,68,81)(H,69,84)(H,70,83)/b29-24+/t42-,43+,44-,45-,46+,47+,48+,49+,50-,51+,52+,53?,54+,55-/m1/s1
• InChIKey: DLYRDSIEWJZDNP-SBQSUDKESA-N
• XLogP: 1.93
• TPSA: 328.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1304.72
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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)-30-ethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-27-(hydroxymethyl)-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25-octamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-28-prop-2-enyl-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)-30-ethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-27-(hydroxymethyl)-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25-octamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-28-prop-2-enyl-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 51033627) is (3S,6S,9S,12R,15S,18S,21S,27R,30S,33S)-30-ethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-27-(hydroxymethyl)-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25-octamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-28-prop-2-enyl-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)-30-ethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-27-(hydroxymethyl)-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25-octamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-28-prop-2-enyl-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)-30-ethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-27-(hydroxymethyl)-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25-octamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-28-prop-2-enyl-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=CCN1C(=O)[C@H](CC)NC(=O)[C@H]([C@H](O)[C@H](C)/C=C/C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)C([C@@H](C)OCCCCO)N(C)C(=O)[C@H]1CO.

What is the InChIKey of (3S,6S,9S,12R,15S,18S,21S,27R,30S,33S)-30-ethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-27-(hydroxymethyl)-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25-octamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-28-prop-2-enyl-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 DLYRDSIEWJZDNP-SBQSUDKESA-N. The full InChI is InChI=1S/C66H117N11O15/c1-24-29-42(14)55(80)54-59(84)69-46(26-3)61(86)77(30-25-2)50(36-79)64(89)75(22)53(45(17)92-32-28-27-31-78)58(83)70-51(40(10)11)65(90)71(18)47(33-37(4)5)57(82)67-43(15)56(81)68-44(16)60(85)72(19)48(34-38(6)7)62(87)73(20)49(35-39(8)9)63(88)74(21)52(41(12)13)66(91)76(54)23/h24-25,29,37-55,78-80H,2,26-28,30-36H2,1,3-23H3,(H,67,82)(H,68,81)(H,69,84)(H,70,83)/b29-24+/t42-,43+,44-,45-,46+,47+,48+,49+,50-,51+,52+,53?,54+,55-/m1/s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,27R,30S,33S)-30-ethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-27-(hydroxymethyl)-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25-octamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-28-prop-2-enyl-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)-30-ethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-27-(hydroxymethyl)-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25-octamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-28-prop-2-enyl-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 1304.72 g/mol, XLogP of 1.93, 21 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S,21S,27R,30S,33S)-30-ethyl-24-[(1R)-1-(4-hydroxybutoxy)ethyl]-27-(hydroxymethyl)-33-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25-octamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-28-prop-2-enyl-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 51033627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).