(3S,6R,9S,12S,15S,18R,21S,24S,27R,30S,33S)-24-[(1R)-1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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

C73H131N13O13 — CID 46869272

About (3S,6R,9S,12S,15S,18R,21S,24S,27R,30S,33S)-24-[(1R)-1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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,27R,30S,33S)-24-[(1R)-1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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 46869272) has the molecular formula C73H131N13O13 and a molecular weight of 1398.93 g/mol. Its IUPAC name is (3S,6R,9S,12S,15S,18R,21S,24S,27R,30S,33S)-24-[(1R)-1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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,27R,30S,33S)-24-[(1R)-1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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: 46869272
• Molecular Formula: C73H131N13O13
• Molecular Weight: 1398.93 g/mol
• Exact Mass: 1398.00
• IUPAC Name: (3S,6R,9S,12S,15S,18R,21S,24S,27R,30S,33S)-24-[(1R)-1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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)[C@H](C)C(=O)N(C)[C@@H]([C@@H](C)OCCCCN2CCN(CC3CC3)CC2)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/C73H131N13O13/c1-25-27-30-48(13)62(87)61-66(91)76-54(26-2)69(94)78(18)51(16)68(93)83(23)60(52(17)99-38-29-28-33-85-34-36-86(37-35-85)42-53-31-32-53)65(90)77-58(46(9)10)72(97)79(19)55(39-43(3)4)64(89)74-49(14)63(88)75-50(15)67(92)80(20)56(40-44(5)6)70(95)81(21)57(41-45(7)8)71(96)82(22)59(47(11)12)73(98)84(61)24/h25,27,43-62,87H,26,28-42H2,1-24H3,(H,74,89)(H,75,88)(H,76,91)(H,77,90)/b27-25+/t48-,49+,50+,51-,52-,54+,55-,56+,57-,58+,59+,60+,61+,62-/m1/s1
• InChIKey: SLRUIFRRSUFCCJ-XSYZAXLISA-N
• XLogP: 3.82
• TPSA: 294.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1398.93
LogP ≤ 5	3.82
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,6R,9S,12S,15S,18R,21S,24S,27R,30S,33S)-24-[(1R)-1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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,27R,30S,33S)-24-[(1R)-1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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 46869272) is (3S,6R,9S,12S,15S,18R,21S,24S,27R,30S,33S)-24-[(1R)-1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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,27R,30S,33S)-24-[(1R)-1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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,27R,30S,33S)-24-[(1R)-1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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)[C@H](C)C(=O)N(C)[C@@H]([C@@H](C)OCCCCN2CCN(CC3CC3)CC2)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,27R,30S,33S)-24-[(1R)-1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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 SLRUIFRRSUFCCJ-XSYZAXLISA-N. The full InChI is InChI=1S/C73H131N13O13/c1-25-27-30-48(13)62(87)61-66(91)76-54(26-2)69(94)78(18)51(16)68(93)83(23)60(52(17)99-38-29-28-33-85-34-36-86(37-35-85)42-53-31-32-53)65(90)77-58(46(9)10)72(97)79(19)55(39-43(3)4)64(89)74-49(14)63(88)75-50(15)67(92)80(20)56(40-44(5)6)70(95)81(21)57(41-45(7)8)71(96)82(22)59(47(11)12)73(98)84(61)24/h25,27,43-62,87H,26,28-42H2,1-24H3,(H,74,89)(H,75,88)(H,76,91)(H,77,90)/b27-25+/t48-,49+,50+,51-,52-,54+,55-,56+,57-,58+,59+,60+,61+,62-/m1/s1.

What are the key properties of (3S,6R,9S,12S,15S,18R,21S,24S,27R,30S,33S)-24-[(1R)-1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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,27R,30S,33S)-24-[(1R)-1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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 1398.93 g/mol, XLogP of 3.82, 22 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12S,15S,18R,21S,24S,27R,30S,33S)-24-[(1R)-1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butoxy]ethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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 46869272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).