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

C69H126N12O13S — CID 140773720

About (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-[3-[methyl(propan-2-yl)amino]propylsulfanyl]-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-(propan-2-yloxymethyl)-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,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-[3-[methyl(propan-2-yl)amino]propylsulfanyl]-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-(propan-2-yloxymethyl)-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 140773720) has the molecular formula C69H126N12O13S and a molecular weight of 1363.90 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-[3-[methyl(propan-2-yl)amino]propylsulfanyl]-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-(propan-2-yloxymethyl)-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,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-[3-[methyl(propan-2-yl)amino]propylsulfanyl]-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-(propan-2-yloxymethyl)-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: 140773720
• Molecular Formula: C69H126N12O13S
• Molecular Weight: 1363.90 g/mol
• Exact Mass: 1362.93
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-[3-[methyl(propan-2-yl)amino]propylsulfanyl]-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-(propan-2-yloxymethyl)-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](SCCCN(C)C(C)C)C(=O)N(C)[C@@H](COC(C)C)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/C69H126N12O13S/c1-28-30-32-46(17)57(82)56-61(86)72-49(29-2)63(88)81(27)69(95-34-31-33-74(20)44(13)14)68(93)78(24)53(38-94-45(15)16)60(85)73-54(42(9)10)66(91)75(21)50(35-39(3)4)59(84)70-47(18)58(83)71-48(19)62(87)76(22)51(36-40(5)6)64(89)77(23)52(37-41(7)8)65(90)79(25)55(43(11)12)67(92)80(56)26/h28,30,39-57,69,82H,29,31-38H2,1-27H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85)/b30-28+/t46-,47+,48-,49+,50+,51+,52+,53+,54+,55+,56+,57-,69-/m1/s1
• InChIKey: QRQBRRBTRPICDO-YTIXEHGLSA-N
• XLogP: 4.44
• TPSA: 291.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1363.90
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	5
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,24S,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-[3-[methyl(propan-2-yl)amino]propylsulfanyl]-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-(propan-2-yloxymethyl)-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,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-[3-[methyl(propan-2-yl)amino]propylsulfanyl]-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-(propan-2-yloxymethyl)-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 140773720) is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-[3-[methyl(propan-2-yl)amino]propylsulfanyl]-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-(propan-2-yloxymethyl)-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,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-[3-[methyl(propan-2-yl)amino]propylsulfanyl]-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-(propan-2-yloxymethyl)-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,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-[3-[methyl(propan-2-yl)amino]propylsulfanyl]-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-(propan-2-yloxymethyl)-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](SCCCN(C)C(C)C)C(=O)N(C)[C@@H](COC(C)C)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,24S,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-[3-[methyl(propan-2-yl)amino]propylsulfanyl]-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-(propan-2-yloxymethyl)-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 QRQBRRBTRPICDO-YTIXEHGLSA-N. The full InChI is InChI=1S/C69H126N12O13S/c1-28-30-32-46(17)57(82)56-61(86)72-49(29-2)63(88)81(27)69(95-34-31-33-74(20)44(13)14)68(93)78(24)53(38-94-45(15)16)60(85)73-54(42(9)10)66(91)75(21)50(35-39(3)4)59(84)70-47(18)58(83)71-48(19)62(87)76(22)51(36-40(5)6)64(89)77(23)52(37-41(7)8)65(90)79(25)55(43(11)12)67(92)80(56)26/h28,30,39-57,69,82H,29,31-38H2,1-27H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85)/b30-28+/t46-,47+,48-,49+,50+,51+,52+,53+,54+,55+,56+,57-,69-/m1/s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-[3-[methyl(propan-2-yl)amino]propylsulfanyl]-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-(propan-2-yloxymethyl)-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,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-[3-[methyl(propan-2-yl)amino]propylsulfanyl]-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-(propan-2-yloxymethyl)-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 1363.90 g/mol, XLogP of 4.44, 22 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-27-[3-[methyl(propan-2-yl)amino]propylsulfanyl]-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-(propan-2-yloxymethyl)-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 140773720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).