(3R,6R,9R,12S,15R,18R,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-27-[(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfonylmethyl]-6,9,18,24-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

C71H128N12O15S — CID 159218835

About (3R,6R,9R,12S,15R,18R,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-27-[(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfonylmethyl]-6,9,18,24-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

(3R,6R,9R,12S,15R,18R,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-27-[(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfonylmethyl]-6,9,18,24-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 159218835) has the molecular formula C71H128N12O15S and a molecular weight of 1421.94 g/mol. Its IUPAC name is (3R,6R,9R,12S,15R,18R,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-27-[(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfonylmethyl]-6,9,18,24-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: (3R,6R,9R,12S,15R,18R,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-27-[(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfonylmethyl]-6,9,18,24-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: 159218835
• Molecular Formula: C71H128N12O15S
• Molecular Weight: 1421.94 g/mol
• Exact Mass: 1420.93
• IUPAC Name: (3R,6R,9R,12S,15R,18R,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-27-[(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfonylmethyl]-6,9,18,24-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)[C@H](CS(=O)(=O)C(C)(C)CN2CCOCC2)C(=O)N(C)[C@@H](CC(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/C71H128N12O15S/c1-27-29-30-47(15)59(84)58-63(88)74-50(28-2)65(90)80(24)55(39-99(96,97)71(18,19)40-83-31-33-98-34-32-83)68(93)76(20)52(36-42(5)6)62(87)75-56(45(11)12)69(94)77(21)51(35-41(3)4)61(86)72-48(16)60(85)73-49(17)64(89)78(22)53(37-43(7)8)66(91)79(23)54(38-44(9)10)67(92)81(25)57(46(13)14)70(95)82(58)26/h27,29,41-59,84H,28,30-40H2,1-26H3,(H,72,86)(H,73,85)(H,74,88)(H,75,87)/b29-27+/t47-,48-,49+,50-,51-,52+,53-,54-,55-,56-,57-,58-,59-/m1/s1
• InChIKey: YVGTWKVVCMFPNE-RVCGRWKTSA-N
• XLogP: 3.16
• TPSA: 325.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1421.94
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6R,9R,12S,15R,18R,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-27-[(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfonylmethyl]-6,9,18,24-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 (3R,6R,9R,12S,15R,18R,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-27-[(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfonylmethyl]-6,9,18,24-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 159218835) is (3R,6R,9R,12S,15R,18R,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-27-[(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfonylmethyl]-6,9,18,24-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 (3R,6R,9R,12S,15R,18R,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-27-[(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfonylmethyl]-6,9,18,24-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 (3R,6R,9R,12S,15R,18R,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-27-[(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfonylmethyl]-6,9,18,24-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)[C@H](CS(=O)(=O)C(C)(C)CN2CCOCC2)C(=O)N(C)[C@@H](CC(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 (3R,6R,9R,12S,15R,18R,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-27-[(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfonylmethyl]-6,9,18,24-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 YVGTWKVVCMFPNE-RVCGRWKTSA-N. The full InChI is InChI=1S/C71H128N12O15S/c1-27-29-30-47(15)59(84)58-63(88)74-50(28-2)65(90)80(24)55(39-99(96,97)71(18,19)40-83-31-33-98-34-32-83)68(93)76(20)52(36-42(5)6)62(87)75-56(45(11)12)69(94)77(21)51(35-41(3)4)61(86)72-48(16)60(85)73-49(17)64(89)78(22)53(37-43(7)8)66(91)79(23)54(38-44(9)10)67(92)81(25)57(46(13)14)70(95)82(58)26/h27,29,41-59,84H,28,30-40H2,1-26H3,(H,72,86)(H,73,85)(H,74,88)(H,75,87)/b29-27+/t47-,48-,49+,50-,51-,52+,53-,54-,55-,56-,57-,58-,59-/m1/s1.

What are the key properties of (3R,6R,9R,12S,15R,18R,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-27-[(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfonylmethyl]-6,9,18,24-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?

(3R,6R,9R,12S,15R,18R,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-27-[(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfonylmethyl]-6,9,18,24-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 1421.94 g/mol, XLogP of 3.16, 20 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,9R,12S,15R,18R,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-27-[(2-methyl-1-morpholin-4-ylpropan-2-yl)sulfonylmethyl]-6,9,18,24-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 159218835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).