(3R,6R,9S,12S,15S,18R,24S,27S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,12,13,18,22,28-nonamethyl-3,33-bis(2-methylpropyl)-15,30-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

C54H95N11O12 — CID 73345516

About (3R,6R,9S,12S,15S,18R,24S,27S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,12,13,18,22,28-nonamethyl-3,33-bis(2-methylpropyl)-15,30-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,9S,12S,15S,18R,24S,27S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,12,13,18,22,28-nonamethyl-3,33-bis(2-methylpropyl)-15,30-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 73345516) has the molecular formula C54H95N11O12 and a molecular weight of 1090.42 g/mol. Its IUPAC name is (3R,6R,9S,12S,15S,18R,24S,27S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,12,13,18,22,28-nonamethyl-3,33-bis(2-methylpropyl)-15,30-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,9S,12S,15S,18R,24S,27S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,12,13,18,22,28-nonamethyl-3,33-bis(2-methylpropyl)-15,30-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: 73345516
• Molecular Formula: C54H95N11O12
• Molecular Weight: 1090.42 g/mol
• Exact Mass: 1089.72
• IUPAC Name: (3R,6R,9S,12S,15S,18R,24S,27S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,12,13,18,22,28-nonamethyl-3,33-bis(2-methylpropyl)-15,30-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@H](C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](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@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C54H95N11O12/c1-21-23-24-32(11)44(67)43-49(72)58-37(22-2)51(74)61(16)27-40(66)55-33(12)46(69)59-41(30(7)8)53(76)62(17)36(15)47(70)56-34(13)45(68)57-35(14)50(73)64(19)39(26-29(5)6)52(75)63(18)38(25-28(3)4)48(71)60-42(31(9)10)54(77)65(43)20/h21,23,28-39,41-44,67H,22,24-27H2,1-20H3,(H,55,66)(H,56,70)(H,57,68)(H,58,72)(H,59,69)(H,60,71)/b23-21+/t32-,33-,34+,35-,36+,37+,38+,39-,41+,42+,43+,44-/m1/s1
• InChIKey: HIDQQSHYLDQCFA-MUYYHFLGSA-N
• XLogP: 0.53
• TPSA: 296.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.42
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6R,9S,12S,15S,18R,24S,27S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,12,13,18,22,28-nonamethyl-3,33-bis(2-methylpropyl)-15,30-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,9S,12S,15S,18R,24S,27S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,12,13,18,22,28-nonamethyl-3,33-bis(2-methylpropyl)-15,30-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 73345516) is (3R,6R,9S,12S,15S,18R,24S,27S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,12,13,18,22,28-nonamethyl-3,33-bis(2-methylpropyl)-15,30-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,9S,12S,15S,18R,24S,27S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,12,13,18,22,28-nonamethyl-3,33-bis(2-methylpropyl)-15,30-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,9S,12S,15S,18R,24S,27S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,12,13,18,22,28-nonamethyl-3,33-bis(2-methylpropyl)-15,30-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@H](C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](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@@H](C(C)C)C(=O)N1C.

What is the InChIKey of (3R,6R,9S,12S,15S,18R,24S,27S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,12,13,18,22,28-nonamethyl-3,33-bis(2-methylpropyl)-15,30-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 HIDQQSHYLDQCFA-MUYYHFLGSA-N. The full InChI is InChI=1S/C54H95N11O12/c1-21-23-24-32(11)44(67)43-49(72)58-37(22-2)51(74)61(16)27-40(66)55-33(12)46(69)59-41(30(7)8)53(76)62(17)36(15)47(70)56-34(13)45(68)57-35(14)50(73)64(19)39(26-29(5)6)52(75)63(18)38(25-28(3)4)48(71)60-42(31(9)10)54(77)65(43)20/h21,23,28-39,41-44,67H,22,24-27H2,1-20H3,(H,55,66)(H,56,70)(H,57,68)(H,58,72)(H,59,69)(H,60,71)/b23-21+/t32-,33-,34+,35-,36+,37+,38+,39-,41+,42+,43+,44-/m1/s1.

What are the key properties of (3R,6R,9S,12S,15S,18R,24S,27S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,12,13,18,22,28-nonamethyl-3,33-bis(2-methylpropyl)-15,30-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,9S,12S,15S,18R,24S,27S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,12,13,18,22,28-nonamethyl-3,33-bis(2-methylpropyl)-15,30-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 1090.42 g/mol, XLogP of 0.53, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,9S,12S,15S,18R,24S,27S,30S,33S)-24-ethyl-27-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,9,12,13,18,22,28-nonamethyl-3,33-bis(2-methylpropyl)-15,30-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 73345516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).