(3S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylpent-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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

C61H109N11O12 — CID 170637019

About (3S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylpent-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylpent-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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 170637019) has the molecular formula C61H109N11O12 and a molecular weight of 1188.61 g/mol. Its IUPAC name is (3S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylpent-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylpent-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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: 170637019
• Molecular Formula: C61H109N11O12
• Molecular Weight: 1188.61 g/mol
• Exact Mass: 1187.83
• IUPAC Name: (3S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylpent-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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=CC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)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(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C61H109N11O12/c1-25-27-39(15)51(74)50-55(78)64-42(26-2)57(80)66(18)32-47(73)67(19)43(28-33(3)4)54(77)65-48(37(11)12)60(83)68(20)44(29-34(5)6)53(76)62-40(16)52(75)63-41(17)56(79)69(21)45(30-35(7)8)58(81)70(22)46(31-36(9)10)59(82)71(23)49(38(13)14)61(84)72(50)24/h25,33-46,48-51,74H,1,26-32H2,2-24H3,(H,62,76)(H,63,75)(H,64,78)(H,65,77)/t39-,40+,41-,42+,43+,44+,45?,46?,48+,49+,50+,51-/m1/s1
• InChIKey: PUZPDTUZCXVCOZ-WFKNXXMGSA-N
• XLogP: 2.88
• TPSA: 278.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1188.61
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	5
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 (3S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylpent-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylpent-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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 170637019) is (3S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylpent-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylpent-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylpent-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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=CC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)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(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.

What is the InChIKey of (3S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylpent-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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 PUZPDTUZCXVCOZ-WFKNXXMGSA-N. The full InChI is InChI=1S/C61H109N11O12/c1-25-27-39(15)51(74)50-55(78)64-42(26-2)57(80)66(18)32-47(73)67(19)43(28-33(3)4)54(77)65-48(37(11)12)60(83)68(20)44(29-34(5)6)53(76)62-40(16)52(75)63-41(17)56(79)69(21)45(30-35(7)8)58(81)70(22)46(31-36(9)10)59(82)71(23)49(38(13)14)61(84)72(50)24/h25,33-46,48-51,74H,1,26-32H2,2-24H3,(H,62,76)(H,63,75)(H,64,78)(H,65,77)/t39-,40+,41-,42+,43+,44+,45?,46?,48+,49+,50+,51-/m1/s1.

What are the key properties of (3S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylpent-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylpent-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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 1188.61 g/mol, XLogP of 2.88, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylpent-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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 170637019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).