2-[[(3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-tert-butylacetamide

C67H116ClF3N12O14 — CID 176839125

About 2-[[(3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-tert-butylacetamide

2-[[(3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-tert-butylacetamide (PubChem CID 176839125) has the molecular formula C67H116ClF3N12O14 and a molecular weight of 1406.18 g/mol. Its IUPAC name is 2-[[(3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-tert-butylacetamide.

Molecular Properties

• Compound Name: 2-[[(3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-tert-butylacetamide
• PubChem CID: 176839125
• Molecular Formula: C67H116ClF3N12O14
• Molecular Weight: 1406.18 g/mol
• Exact Mass: 1404.84
• IUPAC Name: 2-[[(3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-tert-butylacetamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)C(C)(C)NC(=O)[C@H](COCC(=O)NC(C)(C)C)N(C)C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](COCCC(C)C)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C67H116ClF3N12O14/c1-22-42(8)57-63(94)79(17)34-55(87)77(15)35-56(88)81(19)51(37-96-28-27-39(2)3)62(93)78(16)33-52(84)73-47(26-24-44-23-25-45(46(68)32-44)67(69,70)71)61(92)82(20)50(36-97-38-53(85)75-65(10,11)12)60(91)76-66(13,14)64(95)83(21)49(30-41(6)7)58(89)72-43(9)31-54(86)80(18)48(29-40(4)5)59(90)74-57/h39-51,57H,22-38H2,1-21H3,(H,72,89)(H,73,84)(H,74,90)(H,75,85)(H,76,91)/t42-,43+,44?,45?,46?,47-,48-,49-,50-,51-,57-/m0/s1
• InChIKey: UPFARVDPBCFGIH-LPDVDPOHSA-N
• XLogP: 3.94
• TPSA: 306.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1406.18
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-tert-butylacetamide?

The IUPAC name of 2-[[(3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-tert-butylacetamide (CID 176839125) is 2-[[(3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-tert-butylacetamide.

What is the SMILES notation for 2-[[(3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-tert-butylacetamide?

The canonical SMILES for 2-[[(3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-tert-butylacetamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)C(C)(C)NC(=O)[C@H](COCC(=O)NC(C)(C)C)N(C)C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](COCCC(C)C)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of 2-[[(3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-tert-butylacetamide?

The InChIKey is UPFARVDPBCFGIH-LPDVDPOHSA-N. The full InChI is InChI=1S/C67H116ClF3N12O14/c1-22-42(8)57-63(94)79(17)34-55(87)77(15)35-56(88)81(19)51(37-96-28-27-39(2)3)62(93)78(16)33-52(84)73-47(26-24-44-23-25-45(46(68)32-44)67(69,70)71)61(92)82(20)50(36-97-38-53(85)75-65(10,11)12)60(91)76-66(13,14)64(95)83(21)49(30-41(6)7)58(89)72-43(9)31-54(86)80(18)48(29-40(4)5)59(90)74-57/h39-51,57H,22-38H2,1-21H3,(H,72,89)(H,73,84)(H,74,90)(H,75,85)(H,76,91)/t42-,43+,44?,45?,46?,47-,48-,49-,50-,51-,57-/m0/s1.

What are the key properties of 2-[[(3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-tert-butylacetamide?

2-[[(3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-tert-butylacetamide has a molecular weight of 1406.18 g/mol, XLogP of 3.94, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,6,6,10,16,19,22,25,31,34-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-tert-butylacetamide is sourced from PubChem (CID 176839125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).