(3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]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

C68H120F3N11O14 — CID 140688059

About (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]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

(3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]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 140688059) has the molecular formula C68H120F3N11O14 and a molecular weight of 1372.76 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]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: (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]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: 140688059
• Molecular Formula: C68H120F3N11O14
• Molecular Weight: 1372.76 g/mol
• Exact Mass: 1371.90
• IUPAC Name: (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]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]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@H](C)CCN2CCCC(C(F)(F)F)C2)N(C)C(=O)[C@H](C(C)C)N(C)C1=O
• InChI: InChI=1S/C68H120F3N11O14/c1-36(2)29-47-62(90)78(20)50(32-39(7)8)58(86)72-44(16)67(95)96-57(42(13)14)66(94)79(21)51(33-40(9)10)60(88)74-48(30-37(3)4)63(91)80(22)54(41(11)12)65(93)81(23)55(56(85)43(15)26-28-82-27-24-25-46(34-82)68(69,70)71)61(89)75-53(45(17)83)64(92)76(18)35-52(84)77(19)49(31-38(5)6)59(87)73-47/h36-51,53-57,83,85H,24-35H2,1-23H3,(H,72,86)(H,73,87)(H,74,88)(H,75,89)/t43-,44+,45-,46?,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-/m1/s1
• InChIKey: PIYJTNWHEJAVBI-UOYLAVDUSA-N
• XLogP: 4.05
• TPSA: 308.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1372.76
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]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 (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]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 140688059) is (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]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 (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]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 (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]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]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@H](C)CCN2CCCC(C(F)(F)F)C2)N(C)C(=O)[C@H](C(C)C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]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 PIYJTNWHEJAVBI-UOYLAVDUSA-N. The full InChI is InChI=1S/C68H120F3N11O14/c1-36(2)29-47-62(90)78(20)50(32-39(7)8)58(86)72-44(16)67(95)96-57(42(13)14)66(94)79(21)51(33-40(9)10)60(88)74-48(30-37(3)4)63(91)80(22)54(41(11)12)65(93)81(23)55(56(85)43(15)26-28-82-27-24-25-46(34-82)68(69,70)71)61(89)75-53(45(17)83)64(92)76(18)35-52(84)77(19)49(31-38(5)6)59(87)73-47/h36-51,53-57,83,85H,24-35H2,1-23H3,(H,72,86)(H,73,87)(H,74,88)(H,75,89)/t43-,44+,45-,46?,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-/m1/s1.

What are the key properties of (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]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?

(3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]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 1372.76 g/mol, XLogP of 4.05, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-2-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]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 140688059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).