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

C67H112Cl2F3N11O11 — CID 176838851

About (3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-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]-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-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 176838851) has the molecular formula C67H112Cl2F3N11O11 and a molecular weight of 1375.60 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-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]-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-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: 176838851
• Molecular Formula: C67H112Cl2F3N11O11
• Molecular Weight: 1375.60 g/mol
• Exact Mass: 1373.79
• IUPAC Name: (3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-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](CC(C)C)NC(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)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/C67H112Cl2F3N11O11/c1-16-41(6)59-66(94)79(11)37-57(86)77(9)38-58(87)81(13)53(35-46-22-26-47(68)27-23-46)64(92)78(10)36-55(84)74-50(29-25-45-24-28-48(49(69)33-45)67(70,71)72)61(89)75-51(30-39(2)3)63(91)83(15)54(34-44-20-18-17-19-21-44)65(93)82(14)52(31-40(4)5)62(90)73-42(7)32-56(85)80(12)43(8)60(88)76-59/h39-54,59H,16-38H2,1-15H3,(H,73,90)(H,74,84)(H,75,89)(H,76,88)/t41-,42+,43-,45?,46?,47?,48?,49?,50-,51-,52-,53-,54-,59-/m0/s1
• InChIKey: YGJYQXSFQWILRD-BMDPNZOQSA-N
• XLogP: 6.71
• TPSA: 258.57 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	1375.60
LogP ≤ 5	6.71
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]-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-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]-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-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 176838851) is (3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-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]-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-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]-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-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](CC(C)C)NC(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)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]-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-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 YGJYQXSFQWILRD-BMDPNZOQSA-N. The full InChI is InChI=1S/C67H112Cl2F3N11O11/c1-16-41(6)59-66(94)79(11)37-57(86)77(9)38-58(87)81(13)53(35-46-22-26-47(68)27-23-46)64(92)78(10)36-55(84)74-50(29-25-45-24-28-48(49(69)33-45)67(70,71)72)61(89)75-51(30-39(2)3)63(91)83(15)54(34-44-20-18-17-19-21-44)65(93)82(14)52(31-40(4)5)62(90)73-42(7)32-56(85)80(12)43(8)60(88)76-59/h39-54,59H,16-38H2,1-15H3,(H,73,90)(H,74,84)(H,75,89)(H,76,88)/t41-,42+,43-,45?,46?,47?,48?,49?,50-,51-,52-,53-,54-,59-/m0/s1.

What are the key properties of (3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-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]-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-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 1375.60 g/mol, XLogP of 6.71, 13 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]-18-[(4-chlorocyclohexyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-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 176838851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).