(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S)-33-[(1R,2R)-1-hydroxy-2-methylbutyl]-24-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-30-propyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C65H119N11O14 — CID 126575956

About (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S)-33-[(1R,2R)-1-hydroxy-2-methylbutyl]-24-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-30-propyl-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,6S,9S,12R,15S,18S,21S,24S,27R,30S)-33-[(1R,2R)-1-hydroxy-2-methylbutyl]-24-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-30-propyl-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 126575956) has the molecular formula C65H119N11O14 and a molecular weight of 1278.73 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S)-33-[(1R,2R)-1-hydroxy-2-methylbutyl]-24-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-30-propyl-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,6S,9S,12R,15S,18S,21S,24S,27R,30S)-33-[(1R,2R)-1-hydroxy-2-methylbutyl]-24-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-30-propyl-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: 126575956
• Molecular Formula: C65H119N11O14
• Molecular Weight: 1278.73 g/mol
• Exact Mass: 1277.89
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S)-33-[(1R,2R)-1-hydroxy-2-methylbutyl]-24-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-30-propyl-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: CCC[C@@H]1NC(=O)C([C@H](O)[C@H](C)CC)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)COCC(C)(C)O)N(C)C(=O)[C@@H](C)N(C)C1=O
• InChI: InChI=1S/C65H119N11O14/c1-27-29-45-60(84)70(20)44(17)59(83)75(25)51(41(14)33-90-34-65(18,19)89)56(80)69-49(38(9)10)63(87)71(21)46(30-35(3)4)55(79)66-42(15)54(78)67-43(16)58(82)72(22)47(31-36(5)6)61(85)73(23)48(32-37(7)8)62(86)74(24)50(39(11)12)64(88)76(26)52(57(81)68-45)53(77)40(13)28-2/h35-53,77,89H,27-34H2,1-26H3,(H,66,79)(H,67,78)(H,68,81)(H,69,80)/t40-,41-,42+,43-,44-,45+,46+,47+,48+,49+,50+,51+,52?,53-/m1/s1
• InChIKey: PVUZQZZBVLAGML-QDKLYDJASA-N
• XLogP: 2.87
• TPSA: 308.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.73
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S)-33-[(1R,2R)-1-hydroxy-2-methylbutyl]-24-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-30-propyl-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,6S,9S,12R,15S,18S,21S,24S,27R,30S)-33-[(1R,2R)-1-hydroxy-2-methylbutyl]-24-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-30-propyl-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 126575956) is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S)-33-[(1R,2R)-1-hydroxy-2-methylbutyl]-24-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-30-propyl-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,6S,9S,12R,15S,18S,21S,24S,27R,30S)-33-[(1R,2R)-1-hydroxy-2-methylbutyl]-24-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-30-propyl-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,6S,9S,12R,15S,18S,21S,24S,27R,30S)-33-[(1R,2R)-1-hydroxy-2-methylbutyl]-24-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-30-propyl-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 CCC[C@@H]1NC(=O)C([C@H](O)[C@H](C)CC)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)COCC(C)(C)O)N(C)C(=O)[C@@H](C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S)-33-[(1R,2R)-1-hydroxy-2-methylbutyl]-24-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-30-propyl-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 PVUZQZZBVLAGML-QDKLYDJASA-N. The full InChI is InChI=1S/C65H119N11O14/c1-27-29-45-60(84)70(20)44(17)59(83)75(25)51(41(14)33-90-34-65(18,19)89)56(80)69-49(38(9)10)63(87)71(21)46(30-35(3)4)55(79)66-42(15)54(78)67-43(16)58(82)72(22)47(31-36(5)6)61(85)73(23)48(32-37(7)8)62(86)74(24)50(39(11)12)64(88)76(26)52(57(81)68-45)53(77)40(13)28-2/h35-53,77,89H,27-34H2,1-26H3,(H,66,79)(H,67,78)(H,68,81)(H,69,80)/t40-,41-,42+,43-,44-,45+,46+,47+,48+,49+,50+,51+,52?,53-/m1/s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S)-33-[(1R,2R)-1-hydroxy-2-methylbutyl]-24-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-30-propyl-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,6S,9S,12R,15S,18S,21S,24S,27R,30S)-33-[(1R,2R)-1-hydroxy-2-methylbutyl]-24-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-30-propyl-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 1278.73 g/mol, XLogP of 2.87, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S)-33-[(1R,2R)-1-hydroxy-2-methylbutyl]-24-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-30-propyl-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 126575956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).