(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-24-butan-2-yl-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,19,25,28-octamethyl-6,9,15,18-tetrakis(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

C65H117N11O12 — CID 121480895

About (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-24-butan-2-yl-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,19,25,28-octamethyl-6,9,15,18-tetrakis(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,24S,30S,33S)-24-butan-2-yl-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,19,25,28-octamethyl-6,9,15,18-tetrakis(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 121480895) has the molecular formula C65H117N11O12 and a molecular weight of 1244.72 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-24-butan-2-yl-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,19,25,28-octamethyl-6,9,15,18-tetrakis(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,24S,30S,33S)-24-butan-2-yl-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,19,25,28-octamethyl-6,9,15,18-tetrakis(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: 121480895
• Molecular Formula: C65H117N11O12
• Molecular Weight: 1244.72 g/mol
• Exact Mass: 1243.89
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-24-butan-2-yl-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,19,25,28-octamethyl-6,9,15,18-tetrakis(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[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](C(C)CC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)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/C65H117N11O12/c1-26-29-30-43(17)55(78)54-59(82)67-45(28-3)61(84)70(19)35-50(77)74(23)53(42(16)27-2)58(81)69-51(40(12)13)64(87)71(20)47(32-37(6)7)57(80)68-46(31-36(4)5)56(79)66-44(18)60(83)72(21)48(33-38(8)9)62(85)73(22)49(34-39(10)11)63(86)75(24)52(41(14)15)65(88)76(54)25/h26,29,36-49,51-55,78H,27-28,30-35H2,1-25H3,(H,66,79)(H,67,82)(H,68,80)(H,69,81)/b29-26+/t42?,43-,44-,45+,46+,47+,48+,49+,51+,52+,53+,54+,55-/m1/s1
• InChIKey: YYLKQMOQZWAWHY-MLOBHEFVSA-N
• XLogP: 4.30
• TPSA: 278.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1244.72
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	5
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 (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-24-butan-2-yl-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,19,25,28-octamethyl-6,9,15,18-tetrakis(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,24S,30S,33S)-24-butan-2-yl-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,19,25,28-octamethyl-6,9,15,18-tetrakis(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 121480895) is (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-24-butan-2-yl-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,19,25,28-octamethyl-6,9,15,18-tetrakis(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,24S,30S,33S)-24-butan-2-yl-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,19,25,28-octamethyl-6,9,15,18-tetrakis(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,24S,30S,33S)-24-butan-2-yl-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,19,25,28-octamethyl-6,9,15,18-tetrakis(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[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](C(C)CC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)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,24S,30S,33S)-24-butan-2-yl-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,19,25,28-octamethyl-6,9,15,18-tetrakis(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 YYLKQMOQZWAWHY-MLOBHEFVSA-N. The full InChI is InChI=1S/C65H117N11O12/c1-26-29-30-43(17)55(78)54-59(82)67-45(28-3)61(84)70(19)35-50(77)74(23)53(42(16)27-2)58(81)69-51(40(12)13)64(87)71(20)47(32-37(6)7)57(80)68-46(31-36(4)5)56(79)66-44(18)60(83)72(21)48(33-38(8)9)62(85)73(22)49(34-39(10)11)63(86)75(24)52(41(14)15)65(88)76(54)25/h26,29,36-49,51-55,78H,27-28,30-35H2,1-25H3,(H,66,79)(H,67,82)(H,68,80)(H,69,81)/b29-26+/t42?,43-,44-,45+,46+,47+,48+,49+,51+,52+,53+,54+,55-/m1/s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-24-butan-2-yl-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,19,25,28-octamethyl-6,9,15,18-tetrakis(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,24S,30S,33S)-24-butan-2-yl-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,19,25,28-octamethyl-6,9,15,18-tetrakis(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 1244.72 g/mol, XLogP of 4.30, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-24-butan-2-yl-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,19,25,28-octamethyl-6,9,15,18-tetrakis(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 121480895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).