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

C72H127N9O15S — CID 147979826

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

(2S,5S,8S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone (PubChem CID 147979826) has the molecular formula C72H127N9O15S and a molecular weight of 1390.92 g/mol. Its IUPAC name is (2S,5S,8S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone.

Molecular Properties

• Compound Name: (2S,5S,8S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
• PubChem CID: 147979826
• Molecular Formula: C72H127N9O15S
• Molecular Weight: 1390.92 g/mol
• Exact Mass: 1389.92
• IUPAC Name: (2S,5S,8S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)C1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](CCCN2CCOCC2)C(=O)N(C)[C@@H]([C@H](C)CS(C)(=O)=O)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)C[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/C72H127N9O15S/c1-25-27-29-48(13)64(85)63-65(86)73-53(26-2)68(89)74(17)54(30-28-31-81-32-34-96-35-33-81)69(90)79(22)62(51(16)42-97(24,94)95)60(84)41-52(46(9)10)67(88)75(18)55(36-43(3)4)59(83)39-49(14)58(82)40-50(15)66(87)76(19)56(37-44(5)6)70(91)77(20)57(38-45(7)8)71(92)78(21)61(47(11)12)72(93)80(63)23/h25,27,43-57,61-64,85H,26,28-42H2,1-24H3,(H,73,86)/b27-25+/t48-,49-,50+,51-,52+,53+,54-,55+,56+,57+,61+,62+,63?,64-/m1/s1
• InChIKey: ISZQUWLAYVBWJK-FUEPAOSMSA-N
• XLogP: 5.66
• TPSA: 289.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.92
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
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 (2S,5S,8S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

The IUPAC name of (2S,5S,8S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone (CID 147979826) is (2S,5S,8S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone.

What is the SMILES notation for (2S,5S,8S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

The canonical SMILES for (2S,5S,8S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone is C/C=C/C[C@@H](C)[C@@H](O)C1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](CCCN2CCOCC2)C(=O)N(C)[C@@H]([C@H](C)CS(C)(=O)=O)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)C[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 (2S,5S,8S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

The InChIKey is ISZQUWLAYVBWJK-FUEPAOSMSA-N. The full InChI is InChI=1S/C72H127N9O15S/c1-25-27-29-48(13)64(85)63-65(86)73-53(26-2)68(89)74(17)54(30-28-31-81-32-34-96-35-33-81)69(90)79(22)62(51(16)42-97(24,94)95)60(84)41-52(46(9)10)67(88)75(18)55(36-43(3)4)59(83)39-49(14)58(82)40-50(15)66(87)76(19)56(37-44(5)6)70(91)77(20)57(38-45(7)8)71(92)78(21)61(47(11)12)72(93)80(63)23/h25,27,43-57,61-64,85H,26,28-42H2,1-24H3,(H,73,86)/b27-25+/t48-,49-,50+,51-,52+,53+,54-,55+,56+,57+,61+,62+,63?,64-/m1/s1.

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

(2S,5S,8S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone has a molecular weight of 1390.92 g/mol, XLogP of 5.66, 20 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,19,25,29,32-nonamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-methylsulfonylpropan-2-yl]-17-(3-morpholin-4-ylpropyl)-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone is sourced from PubChem (CID 147979826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).