(3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-9-tert-butyl-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3-(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C67H113ClF3N11O11 — CID 176839196

About (3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-9-tert-butyl-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3-(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-9-tert-butyl-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3-(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 176839196) has the molecular formula C67H113ClF3N11O11 and a molecular weight of 1341.15 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-9-tert-butyl-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3-(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-9-tert-butyl-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3-(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 176839196
• Molecular Formula: C67H113ClF3N11O11
• Molecular Weight: 1341.15 g/mol
• Exact Mass: 1339.83
• IUPAC Name: (3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-9-tert-butyl-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3-(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CCC2CCC(C(F)(F)F)CC2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(Cl)CC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C67H113ClF3N11O11/c1-17-41(4)57-64(92)78(12)38-55(85)76(10)39-56(86)80(14)51(36-46-25-30-48(68)31-26-46)62(90)77(11)37-53(83)73-49(32-27-44-23-28-47(29-24-44)67(69,70)71)60(88)75-58(66(7,8)9)65(93)82(16)52(35-45-21-19-18-20-22-45)63(91)81(15)50(33-40(2)3)61(89)72-42(5)34-54(84)79(13)43(6)59(87)74-57/h40-52,57-58H,17-39H2,1-16H3,(H,72,89)(H,73,83)(H,74,87)(H,75,88)/t41-,42+,43-,44?,46?,47?,48?,49-,50-,51-,52-,57-,58+/m0/s1
• InChIKey: KQZIQZRTEBBZIO-OCUKELQMSA-N
• XLogP: 6.50
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1341.15
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-9-tert-butyl-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3-(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-9-tert-butyl-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3-(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 176839196) is (3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-9-tert-butyl-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3-(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-9-tert-butyl-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3-(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-9-tert-butyl-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3-(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CCC2CCC(C(F)(F)F)CC2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(Cl)CC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-9-tert-butyl-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3-(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is KQZIQZRTEBBZIO-OCUKELQMSA-N. The full InChI is InChI=1S/C67H113ClF3N11O11/c1-17-41(4)57-64(92)78(12)38-55(85)76(10)39-56(86)80(14)51(36-46-25-30-48(68)31-26-46)62(90)77(11)37-53(83)73-49(32-27-44-23-28-47(29-24-44)67(69,70)71)60(88)75-58(66(7,8)9)65(93)82(16)52(35-45-21-19-18-20-22-45)63(91)81(15)50(33-40(2)3)61(89)72-42(5)34-54(84)79(13)43(6)59(87)74-57/h40-52,57-58H,17-39H2,1-16H3,(H,72,89)(H,73,83)(H,74,87)(H,75,88)/t41-,42+,43-,44?,46?,47?,48?,49-,50-,51-,52-,57-,58+/m0/s1.

What are the key properties of (3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-9-tert-butyl-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3-(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-9-tert-butyl-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3-(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1341.15 g/mol, XLogP of 6.50, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-9-tert-butyl-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3-(2-methylpropyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 176839196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).