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

C71H127N11O13S — CID 159561243

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

(3R,6R,9R,12S,15R,18R,21R,24S,27R,30S)-27-[[1-(diethylamino)cyclopropyl]methylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 159561243) has the molecular formula C71H127N11O13S and a molecular weight of 1374.93 g/mol. Its IUPAC name is (3R,6R,9R,12S,15R,18R,21R,24S,27R,30S)-27-[[1-(diethylamino)cyclopropyl]methylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3R,6R,9R,12S,15R,18R,21R,24S,27R,30S)-27-[[1-(diethylamino)cyclopropyl]methylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 159561243
• Molecular Formula: C71H127N11O13S
• Molecular Weight: 1374.93 g/mol
• Exact Mass: 1373.93
• IUPAC Name: (3R,6R,9R,12S,15R,18R,21R,24S,27R,30S)-27-[[1-(diethylamino)cyclopropyl]methylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)C1C(=O)C[C@H](CC)C(=O)N(C)[C@H](SCC2(N(CC)CC)CC2)C(=O)N(C)[C@@H](CC(C)(C)O)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/C71H127N11O13S/c1-27-31-32-46(15)58(84)57-54(83)38-49(28-2)63(89)81(26)69(96-40-71(33-34-71)82(29-3)30-4)68(94)78(23)53(39-70(18,19)95)61(87)74-55(44(11)12)66(92)75(20)50(35-41(5)6)60(86)72-47(16)59(85)73-48(17)62(88)76(21)51(36-42(7)8)64(90)77(22)52(37-43(9)10)65(91)79(24)56(45(13)14)67(93)80(57)25/h27,31,41-53,55-58,69,84,95H,28-30,32-40H2,1-26H3,(H,72,86)(H,73,85)(H,74,87)/b31-27+/t46-,47-,48+,49+,50-,51-,52-,53+,55-,56-,57?,58-,69-/m1/s1
• InChIKey: JTXHKKRSDFKRPH-MLCRSUIASA-N
• XLogP: 5.41
• TPSA: 290.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1374.93
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of (3R,6R,9R,12S,15R,18R,21R,24S,27R,30S)-27-[[1-(diethylamino)cyclopropyl]methylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 159561243) is (3R,6R,9R,12S,15R,18R,21R,24S,27R,30S)-27-[[1-(diethylamino)cyclopropyl]methylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-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,27R,30S)-27-[[1-(diethylamino)cyclopropyl]methylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3R,6R,9R,12S,15R,18R,21R,24S,27R,30S)-27-[[1-(diethylamino)cyclopropyl]methylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is C/C=C/C[C@@H](C)[C@@H](O)C1C(=O)C[C@H](CC)C(=O)N(C)[C@H](SCC2(N(CC)CC)CC2)C(=O)N(C)[C@@H](CC(C)(C)O)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,27R,30S)-27-[[1-(diethylamino)cyclopropyl]methylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is JTXHKKRSDFKRPH-MLCRSUIASA-N. The full InChI is InChI=1S/C71H127N11O13S/c1-27-31-32-46(15)58(84)57-54(83)38-49(28-2)63(89)81(26)69(96-40-71(33-34-71)82(29-3)30-4)68(94)78(23)53(39-70(18,19)95)61(87)74-55(44(11)12)66(92)75(20)50(35-41(5)6)60(86)72-47(16)59(85)73-48(17)62(88)76(21)51(36-42(7)8)64(90)77(22)52(37-43(9)10)65(91)79(24)56(45(13)14)67(93)80(57)25/h27,31,41-53,55-58,69,84,95H,28-30,32-40H2,1-26H3,(H,72,86)(H,73,85)(H,74,87)/b31-27+/t46-,47-,48+,49+,50-,51-,52-,53+,55-,56-,57?,58-,69-/m1/s1.

What are the key properties of (3R,6R,9R,12S,15R,18R,21R,24S,27R,30S)-27-[[1-(diethylamino)cyclopropyl]methylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3R,6R,9R,12S,15R,18R,21R,24S,27R,30S)-27-[[1-(diethylamino)cyclopropyl]methylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1374.93 g/mol, XLogP of 5.41, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,9R,12S,15R,18R,21R,24S,27R,30S)-27-[[1-(diethylamino)cyclopropyl]methylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 159561243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).