(3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(E)-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoxy]ethyl]-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-tris(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

C68H122N12O16 — CID 46869653

About (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(E)-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoxy]ethyl]-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-tris(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

(3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(E)-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoxy]ethyl]-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-tris(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 46869653) has the molecular formula C68H122N12O16 and a molecular weight of 1363.79 g/mol. Its IUPAC name is (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(E)-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoxy]ethyl]-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-tris(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: (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(E)-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoxy]ethyl]-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-tris(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: 46869653
• Molecular Formula: C68H122N12O16
• Molecular Weight: 1363.79 g/mol
• Exact Mass: 1362.91
• IUPAC Name: (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(E)-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoxy]ethyl]-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-tris(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)CC(=O)N(C)[C@@H]([C@@H](C)OC/C=C/CNC(CO)(CO)CO)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/C68H122N12O16/c1-24-26-29-44(13)57(85)56-61(89)72-48(25-2)63(91)74(17)35-52(84)78(21)55(47(16)96-31-28-27-30-69-68(36-81,37-82)38-83)60(88)73-53(42(9)10)66(94)75(18)49(32-39(3)4)59(87)70-45(14)58(86)71-46(15)62(90)76(19)50(33-40(5)6)64(92)77(20)51(34-41(7)8)65(93)79(22)54(43(11)12)67(95)80(56)23/h24,26-28,39-51,53-57,69,81-83,85H,25,29-38H2,1-23H3,(H,70,87)(H,71,86)(H,72,89)(H,73,88)/b26-24+,28-27+/t44-,45+,46+,47-,48+,49-,50+,51-,53+,54+,55+,56+,57-/m1/s1
• InChIKey: XKPQHWKPLYUVNW-NXBSEQCOSA-N
• XLogP: 0.49
• TPSA: 360.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1363.79
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(E)-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoxy]ethyl]-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-tris(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 (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(E)-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoxy]ethyl]-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-tris(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 46869653) is (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(E)-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoxy]ethyl]-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-tris(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 (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(E)-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoxy]ethyl]-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-tris(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 (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(E)-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoxy]ethyl]-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-tris(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)CC(=O)N(C)[C@@H]([C@@H](C)OC/C=C/CNC(CO)(CO)CO)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,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(E)-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoxy]ethyl]-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-tris(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 XKPQHWKPLYUVNW-NXBSEQCOSA-N. The full InChI is InChI=1S/C68H122N12O16/c1-24-26-29-44(13)57(85)56-61(89)72-48(25-2)63(91)74(17)35-52(84)78(21)55(47(16)96-31-28-27-30-69-68(36-81,37-82)38-83)60(88)73-53(42(9)10)66(94)75(18)49(32-39(3)4)59(87)70-45(14)58(86)71-46(15)62(90)76(19)50(33-40(5)6)64(92)77(20)51(34-41(7)8)65(93)79(22)54(43(11)12)67(95)80(56)23/h24,26-28,39-51,53-57,69,81-83,85H,25,29-38H2,1-23H3,(H,70,87)(H,71,86)(H,72,89)(H,73,88)/b26-24+,28-27+/t44-,45+,46+,47-,48+,49-,50+,51-,53+,54+,55+,56+,57-/m1/s1.

What are the key properties of (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(E)-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoxy]ethyl]-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-tris(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?

(3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(E)-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoxy]ethyl]-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-tris(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 1363.79 g/mol, XLogP of 0.49, 23 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-24-[(1R)-1-[(E)-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]but-2-enoxy]ethyl]-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-tris(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 46869653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).