(3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-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

C71H122ClF3N12O15 — CID 176839293

About (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-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,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-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 176839293) has the molecular formula C71H122ClF3N12O15 and a molecular weight of 1476.27 g/mol. Its IUPAC name is (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-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,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-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: 176839293
• Molecular Formula: C71H122ClF3N12O15
• Molecular Weight: 1476.27 g/mol
• Exact Mass: 1474.88
• IUPAC Name: (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-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](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C(C)(C)NC(=O)[C@H](COCC(C)(C)O)N(C)C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](COCCC(C)C)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C71H122ClF3N12O15/c1-21-46(8)60-67(98)81(15)38-58(90)79(13)39-59(91)83(17)55(41-101-32-29-43(2)3)64(95)80(14)37-56(88)76-50(28-26-47-25-27-48(49(72)35-47)71(73,74)75)63(94)85(19)54(40-102-42-69(9,10)100)62(93)78-70(11,12)68(99)86(20)52(34-45(6)7)65(96)84(18)53(66(97)87-30-23-22-24-31-87)36-57(89)82(16)51(33-44(4)5)61(92)77-60/h43-55,60,100H,21-42H2,1-20H3,(H,76,88)(H,77,92)(H,78,93)/t46-,47?,48?,49?,50-,51-,52-,53-,54-,55-,60-/m0/s1
• InChIKey: ZIOSEJPMROBUNE-WMZGJMDSSA-N
• XLogP: 4.13
• TPSA: 308.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1476.27
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-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,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-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 176839293) is (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-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,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-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,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-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](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C(C)(C)NC(=O)[C@H](COCC(C)(C)O)N(C)C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](COCCC(C)C)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-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 ZIOSEJPMROBUNE-WMZGJMDSSA-N. The full InChI is InChI=1S/C71H122ClF3N12O15/c1-21-46(8)60-67(98)81(15)38-58(90)79(13)39-59(91)83(17)55(41-101-32-29-43(2)3)64(95)80(14)37-56(88)76-50(28-26-47-25-27-48(49(72)35-47)71(73,74)75)63(94)85(19)54(40-102-42-69(9,10)100)62(93)78-70(11,12)68(99)86(20)52(34-45(6)7)65(96)84(18)53(66(97)87-30-23-22-24-31-87)36-57(89)82(16)51(33-44(4)5)61(92)77-60/h43-55,60,100H,21-42H2,1-20H3,(H,76,88)(H,77,92)(H,78,93)/t46-,47?,48?,49?,50-,51-,52-,53-,54-,55-,60-/m0/s1.

What are the key properties of (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-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,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-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 1476.27 g/mol, XLogP of 4.13, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,25,31-decamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-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 176839293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).