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

C66H112ClF6N11O10 — CID 176839797

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

(3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-18-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,11,14,17,20,23,26,29,32-decone (PubChem CID 176839797) has the molecular formula C66H112ClF6N11O10 and a molecular weight of 1369.13 g/mol. Its IUPAC name is (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-18-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,11,14,17,20,23,26,29,32-decone.

Molecular Properties

• Compound Name: (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-18-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,11,14,17,20,23,26,29,32-decone
• PubChem CID: 176839797
• Molecular Formula: C66H112ClF6N11O10
• Molecular Weight: 1369.13 g/mol
• Exact Mass: 1367.82
• IUPAC Name: (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-18-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,11,14,17,20,23,26,29,32-decone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C[C@H](CC(C)C)NC(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C(F)(F)F)CC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C66H112ClF6N11O10/c1-19-41(8)57-62(93)80(14)36-55(87)78(12)37-56(88)84(18)52(33-44-20-24-45(25-21-44)65(68,69)70)61(92)79(13)35-53(85)75-49(27-23-43-22-26-47(48(67)32-43)66(71,72)73)58(89)74-46(28-38(2)3)34-81(15)64(10,11)63(94)76-50(29-39(4)5)60(91)82(16)42(9)31-54(86)83(17)51(30-40(6)7)59(90)77-57/h38-52,57H,19-37H2,1-18H3,(H,74,89)(H,75,85)(H,76,94)(H,77,90)/t41-,42+,43?,44?,45?,46-,47?,48?,49-,50-,51-,52-,57-/m0/s1
• InChIKey: BRCQWOYDUTWKAC-NQQLNPCRSA-N
• XLogP: 7.23
• TPSA: 241.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.13
LogP ≤ 5	7.23
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,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-18-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,11,14,17,20,23,26,29,32-decone?

The IUPAC name of (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-18-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,11,14,17,20,23,26,29,32-decone (CID 176839797) is (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-18-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,11,14,17,20,23,26,29,32-decone.

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

The canonical SMILES for (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-18-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,11,14,17,20,23,26,29,32-decone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C[C@H](CC(C)C)NC(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C(F)(F)F)CC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

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

The InChIKey is BRCQWOYDUTWKAC-NQQLNPCRSA-N. The full InChI is InChI=1S/C66H112ClF6N11O10/c1-19-41(8)57-62(93)80(14)36-55(87)78(12)37-56(88)84(18)52(33-44-20-24-45(25-21-44)65(68,69)70)61(92)79(13)35-53(85)75-49(27-23-43-22-26-47(48(67)32-43)66(71,72)73)58(89)74-46(28-38(2)3)34-81(15)64(10,11)63(94)76-50(29-39(4)5)60(91)82(16)42(9)31-54(86)83(17)51(30-40(6)7)59(90)77-57/h38-52,57H,19-37H2,1-18H3,(H,74,89)(H,75,85)(H,76,94)(H,77,90)/t41-,42+,43?,44?,45?,46-,47?,48?,49-,50-,51-,52-,57-/m0/s1.

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

(3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-18-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,11,14,17,20,23,26,29,32-decone has a molecular weight of 1369.13 g/mol, XLogP of 7.23, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9,30-tris(2-methylpropyl)-18-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,11,14,17,20,23,26,29,32-decone is sourced from PubChem (CID 176839797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).