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

C68H123N11O12S — CID 159608875

About (3R,6R,9R,12S,15R,21R,24S,27S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-(pentylsulfanylmethyl)-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

(3R,6R,9R,12S,15R,21R,24S,27S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-(pentylsulfanylmethyl)-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 159608875) has the molecular formula C68H123N11O12S and a molecular weight of 1318.86 g/mol. Its IUPAC name is (3R,6R,9R,12S,15R,21R,24S,27S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-(pentylsulfanylmethyl)-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: (3R,6R,9R,12S,15R,21R,24S,27S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-(pentylsulfanylmethyl)-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: 159608875
• Molecular Formula: C68H123N11O12S
• Molecular Weight: 1318.86 g/mol
• Exact Mass: 1317.91
• IUPAC Name: (3R,6R,9R,12S,15R,21R,24S,27S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-(pentylsulfanylmethyl)-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)[C@H](CSCCCCC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)C(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/C68H123N11O12S/c1-26-29-31-33-92-38-53-66(89)73(19)50(35-40(6)7)60(83)72-54(43(12)13)67(90)74(20)49(34-39(4)5)59(82)69-46(17)58(81)70-47(18)62(85)75(21)51(36-41(8)9)64(87)76(22)52(37-42(10)11)65(88)78(24)55(44(14)15)68(91)79(25)56(57(80)45(16)32-30-27-2)61(84)71-48(28-3)63(86)77(53)23/h27,30,39-57,80H,26,28-29,31-38H2,1-25H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)/b30-27+/t45-,46-,47+,48-,49?,50+,51-,52-,53-,54-,55-,56-,57-/m1/s1
• InChIKey: JDCCSUHDIWURMF-OZRGFEMRSA-N
• XLogP: 5.56
• TPSA: 278.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1318.86
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 (3R,6R,9R,12S,15R,21R,24S,27S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-(pentylsulfanylmethyl)-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 (3R,6R,9R,12S,15R,21R,24S,27S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-(pentylsulfanylmethyl)-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 159608875) is (3R,6R,9R,12S,15R,21R,24S,27S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-(pentylsulfanylmethyl)-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 (3R,6R,9R,12S,15R,21R,24S,27S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-(pentylsulfanylmethyl)-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 (3R,6R,9R,12S,15R,21R,24S,27S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-(pentylsulfanylmethyl)-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)[C@H](CSCCCCC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)C(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 (3R,6R,9R,12S,15R,21R,24S,27S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-(pentylsulfanylmethyl)-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 JDCCSUHDIWURMF-OZRGFEMRSA-N. The full InChI is InChI=1S/C68H123N11O12S/c1-26-29-31-33-92-38-53-66(89)73(19)50(35-40(6)7)60(83)72-54(43(12)13)67(90)74(20)49(34-39(4)5)59(82)69-46(17)58(81)70-47(18)62(85)75(21)51(36-41(8)9)64(87)76(22)52(37-42(10)11)65(88)78(24)55(44(14)15)68(91)79(25)56(57(80)45(16)32-30-27-2)61(84)71-48(28-3)63(86)77(53)23/h27,30,39-57,80H,26,28-29,31-38H2,1-25H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)/b30-27+/t45-,46-,47+,48-,49?,50+,51-,52-,53-,54-,55-,56-,57-/m1/s1.

What are the key properties of (3R,6R,9R,12S,15R,21R,24S,27S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-(pentylsulfanylmethyl)-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?

(3R,6R,9R,12S,15R,21R,24S,27S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-(pentylsulfanylmethyl)-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 1318.86 g/mol, XLogP of 5.56, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,9R,12S,15R,21R,24S,27S,30R,33R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-(pentylsulfanylmethyl)-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 159608875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).