(3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]butyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C68H121N13O14 — CID 123363367

About (3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]butyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]butyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 123363367) has the molecular formula C68H121N13O14 and a molecular weight of 1344.79 g/mol. Its IUPAC name is (3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]butyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]butyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 123363367
• Molecular Formula: C68H121N13O14
• Molecular Weight: 1344.79 g/mol
• Exact Mass: 1343.92
• IUPAC Name: (3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]butyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: CC(C)C[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H]([C@H](O)[C@H](C)CCN(C)Cc2ccnn2C)C(=O)N[C@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)O[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C68H121N13O14/c1-37(2)30-48-63(89)77(21)51(33-40(7)8)59(85)70-45(16)68(94)95-58(43(13)14)67(93)78(22)52(34-41(9)10)61(87)72-49(31-38(3)4)64(90)79(23)55(42(11)12)66(92)80(24)56(57(84)44(15)27-29-74(18)35-47-26-28-69-81(47)25)62(88)73-54(46(17)82)65(91)75(19)36-53(83)76(20)50(32-39(5)6)60(86)71-48/h26,28,37-46,48-52,54-58,82,84H,27,29-36H2,1-25H3,(H,70,85)(H,71,86)(H,72,87)(H,73,88)/t44-,45-,46-,48-,49-,50+,51-,52-,54-,55-,56-,57-,58+/m1/s1
• InChIKey: QEIZSSWMNURZBY-DEMPTWSISA-N
• XLogP: 2.64
• TPSA: 326.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1344.79
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]butyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]butyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 123363367) is (3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]butyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]butyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]butyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC(C)C[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H]([C@H](O)[C@H](C)CCN(C)Cc2ccnn2C)C(=O)N[C@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)O[C@@H](C(C)C)C(=O)N1C.

What is the InChIKey of (3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]butyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is QEIZSSWMNURZBY-DEMPTWSISA-N. The full InChI is InChI=1S/C68H121N13O14/c1-37(2)30-48-63(89)77(21)51(33-40(7)8)59(85)70-45(16)68(94)95-58(43(13)14)67(93)78(22)52(34-41(9)10)61(87)72-49(31-38(3)4)64(90)79(23)55(42(11)12)66(92)80(24)56(57(84)44(15)27-29-74(18)35-47-26-28-69-81(47)25)62(88)73-54(46(17)82)65(91)75(19)36-53(83)76(20)50(32-39(5)6)60(86)71-48/h26,28,37-46,48-52,54-58,82,84H,27,29-36H2,1-25H3,(H,70,85)(H,71,86)(H,72,87)(H,73,88)/t44-,45-,46-,48-,49-,50+,51-,52-,54-,55-,56-,57-,58+/m1/s1.

What are the key properties of (3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]butyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]butyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1344.79 g/mol, XLogP of 2.64, 20 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]butyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 123363367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).