(3S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-cyclobutyl-10-cyclohexyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31-undecamethyl-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C70H114ClF3N12O12 — CID 176839502

About (3S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-cyclobutyl-10-cyclohexyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31-undecamethyl-34-(piperidine-1-carbonyl)-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,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-cyclobutyl-10-cyclohexyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31-undecamethyl-34-(piperidine-1-carbonyl)-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 176839502) has the molecular formula C70H114ClF3N12O12 and a molecular weight of 1408.20 g/mol. Its IUPAC name is (3S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-cyclobutyl-10-cyclohexyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31-undecamethyl-34-(piperidine-1-carbonyl)-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,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-cyclobutyl-10-cyclohexyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31-undecamethyl-34-(piperidine-1-carbonyl)-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: 176839502
• Molecular Formula: C70H114ClF3N12O12
• Molecular Weight: 1408.20 g/mol
• Exact Mass: 1406.83
• IUPAC Name: (3S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-cyclobutyl-10-cyclohexyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31-undecamethyl-34-(piperidine-1-carbonyl)-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)N2CCCCC2)N(C)C(=O)[C@H](C2CCC2)N(C)C(=O)C(C)(C)N(C)C(=O)CN(C2CCCCC2)C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C70H114ClF3N12O12/c1-14-44(2)60-66(96)79(8)41-57(89)77(6)42-58(90)81(10)53(38-46-25-18-15-19-26-46)64(94)78(7)40-55(87)75-52(34-32-47-31-33-50(51(71)37-47)70(72,73)74)63(93)86(49-29-20-16-21-30-49)43-59(91)84(13)69(4,5)68(98)83(12)61(48-27-24-28-48)67(97)82(11)54(65(95)85-35-22-17-23-36-85)39-56(88)80(9)45(3)62(92)76-60/h44-54,60-61H,14-43H2,1-13H3,(H,75,87)(H,76,92)/t44-,45-,47?,50?,51?,52-,53-,54-,60-,61-/m0/s1
• InChIKey: PIQCJUYRKLCASN-PJXHEQBYSA-N
• XLogP: 5.66
• TPSA: 261.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1408.20
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-cyclobutyl-10-cyclohexyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31-undecamethyl-34-(piperidine-1-carbonyl)-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,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-cyclobutyl-10-cyclohexyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31-undecamethyl-34-(piperidine-1-carbonyl)-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 176839502) is (3S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-cyclobutyl-10-cyclohexyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31-undecamethyl-34-(piperidine-1-carbonyl)-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,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-cyclobutyl-10-cyclohexyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31-undecamethyl-34-(piperidine-1-carbonyl)-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,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-cyclobutyl-10-cyclohexyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31-undecamethyl-34-(piperidine-1-carbonyl)-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)N2CCCCC2)N(C)C(=O)[C@H](C2CCC2)N(C)C(=O)C(C)(C)N(C)C(=O)CN(C2CCCCC2)C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-cyclobutyl-10-cyclohexyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31-undecamethyl-34-(piperidine-1-carbonyl)-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 PIQCJUYRKLCASN-PJXHEQBYSA-N. The full InChI is InChI=1S/C70H114ClF3N12O12/c1-14-44(2)60-66(96)79(8)41-57(89)77(6)42-58(90)81(10)53(38-46-25-18-15-19-26-46)64(94)78(7)40-55(87)75-52(34-32-47-31-33-50(51(71)37-47)70(72,73)74)63(93)86(49-29-20-16-21-30-49)43-59(91)84(13)69(4,5)68(98)83(12)61(48-27-24-28-48)67(97)82(11)54(65(95)85-35-22-17-23-36-85)39-56(88)80(9)45(3)62(92)76-60/h44-54,60-61H,14-43H2,1-13H3,(H,75,87)(H,76,92)/t44-,45-,47?,50?,51?,52-,53-,54-,60-,61-/m0/s1.

What are the key properties of (3S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-cyclobutyl-10-cyclohexyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31-undecamethyl-34-(piperidine-1-carbonyl)-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,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-cyclobutyl-10-cyclohexyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31-undecamethyl-34-(piperidine-1-carbonyl)-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 1408.20 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-3-cyclobutyl-10-cyclohexyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31-undecamethyl-34-(piperidine-1-carbonyl)-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 176839502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).