(3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-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

C72H118ClF5N12O12 — CID 176839850

About (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-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,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-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 176839850) has the molecular formula C72H118ClF5N12O12 and a molecular weight of 1474.25 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-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,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-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: 176839850
• Molecular Formula: C72H118ClF5N12O12
• Molecular Weight: 1474.25 g/mol
• Exact Mass: 1472.86
• IUPAC Name: (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-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(=O)N2CCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@H](CCCCC(F)F)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/C72H118ClF5N12O12/c1-13-45(4)63-71(102)85(8)42-61(93)83(6)43-62(94)87(10)56(39-49-27-32-51(73)33-28-49)69(100)84(7)41-59(91)79-52(34-29-47-25-30-50(31-26-47)72(76,77)78)65(96)80-53(23-17-18-24-58(74)75)67(98)89(12)57(38-48-21-15-14-16-22-48)70(101)88(11)55(37-44(2)3)66(97)81-54(68(99)90-35-19-20-36-90)40-60(92)86(9)46(5)64(95)82-63/h44-58,63H,13-43H2,1-12H3,(H,79,91)(H,80,96)(H,81,97)(H,82,95)/t45-,46-,47?,49?,50?,51?,52-,53-,54-,55-,56-,57-,63-/m0/s1
• InChIKey: KHMDXMDNCOQGHG-KKCPHMFMSA-N
• XLogP: 6.88
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1474.25
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-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,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-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 176839850) is (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-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,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-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,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-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(=O)N2CCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@H](CCCCC(F)F)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,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-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 KHMDXMDNCOQGHG-KKCPHMFMSA-N. The full InChI is InChI=1S/C72H118ClF5N12O12/c1-13-45(4)63-71(102)85(8)42-61(93)83(6)43-62(94)87(10)56(39-49-27-32-51(73)33-28-49)69(100)84(7)41-59(91)79-52(34-29-47-25-30-50(31-26-47)72(76,77)78)65(96)80-53(23-17-18-24-58(74)75)67(98)89(12)57(38-48-21-15-14-16-22-48)70(101)88(11)55(37-44(2)3)66(97)81-54(68(99)90-35-19-20-36-90)40-60(92)86(9)46(5)64(95)82-63/h44-58,63H,13-43H2,1-12H3,(H,79,91)(H,80,96)(H,81,97)(H,82,95)/t45-,46-,47?,49?,50?,51?,52-,53-,54-,55-,56-,57-,63-/m0/s1.

What are the key properties of (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-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,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-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 1474.25 g/mol, XLogP of 6.88, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-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 176839850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).