(3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclopentylmethyl)-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone

C71H112ClF3N12O12 — CID 171917317

About (3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclopentylmethyl)-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone

(3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclopentylmethyl)-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone (PubChem CID 171917317) has the molecular formula C71H112ClF3N12O12 and a molecular weight of 1418.20 g/mol. Its IUPAC name is (3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclopentylmethyl)-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone.

Molecular Properties

• Compound Name: (3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclopentylmethyl)-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone
• PubChem CID: 171917317
• Molecular Formula: C71H112ClF3N12O12
• Molecular Weight: 1418.20 g/mol
• Exact Mass: 1416.82
• IUPAC Name: (3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclopentylmethyl)-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone
• SMILES: CCCC[C@@H]1NC(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCC2)N(C)C(=O)C2CCN2C(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=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)NC(=O)C(C)(C)N(C)C1=O
• InChI: InChI=1S/C71H112ClF3N12O12/c1-17-19-27-51-64(94)85(16)70(9,10)69(99)78-52(36-42(3)4)63(93)83(14)56(67(97)86-33-23-20-24-34-86)40-58(89)82(13)54(37-43(5)6)61(91)79-59(44(7)18-2)68(98)81(12)45(8)62(92)87-35-32-53(87)66(96)84(15)55(39-46-25-21-22-26-46)65(95)80(11)41-57(88)76-50(60(90)77-51)31-29-47-28-30-48(49(72)38-47)71(73,74)75/h28,30,38,42-46,50-56,59H,17-27,29,31-37,39-41H2,1-16H3,(H,76,88)(H,77,90)(H,78,99)(H,79,91)/t44-,45-,50-,51-,52-,53?,54-,55-,56-,59-/m0/s1
• InChIKey: RDIIIMNSXRUEFU-LRLCASONSA-N
• XLogP: 6.18
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1418.20
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclopentylmethyl)-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

The IUPAC name of (3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclopentylmethyl)-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone (CID 171917317) is (3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclopentylmethyl)-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone.

What is the SMILES notation for (3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclopentylmethyl)-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

The canonical SMILES for (3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclopentylmethyl)-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone is CCCC[C@@H]1NC(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCC2)N(C)C(=O)C2CCN2C(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=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)NC(=O)C(C)(C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclopentylmethyl)-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

The InChIKey is RDIIIMNSXRUEFU-LRLCASONSA-N. The full InChI is InChI=1S/C71H112ClF3N12O12/c1-17-19-27-51-64(94)85(16)70(9,10)69(99)78-52(36-42(3)4)63(93)83(14)56(67(97)86-33-23-20-24-34-86)40-58(89)82(13)54(37-43(5)6)61(91)79-59(44(7)18-2)68(98)81(12)45(8)62(92)87-35-32-53(87)66(96)84(15)55(39-46-25-21-22-26-46)65(95)80(11)41-57(88)76-50(60(90)77-51)31-29-47-28-30-48(49(72)38-47)71(73,74)75/h28,30,38,42-46,50-56,59H,17-27,29,31-37,39-41H2,1-16H3,(H,76,88)(H,77,90)(H,78,99)(H,79,91)/t44-,45-,50-,51-,52-,53?,54-,55-,56-,59-/m0/s1.

What are the key properties of (3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclopentylmethyl)-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

(3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclopentylmethyl)-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone has a molecular weight of 1418.20 g/mol, XLogP of 6.18, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclopentylmethyl)-3,4,10,14,19,19,20,29,32-nonamethyl-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone is sourced from PubChem (CID 171917317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).