(6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,9,10,14,17,23,29,32-octamethyl-22-(pyridin-3-ylmethyl)-13-(pyrrolidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone

C74H107ClF3N13O12 — CID 171918095

About (6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,9,10,14,17,23,29,32-octamethyl-22-(pyridin-3-ylmethyl)-13-(pyrrolidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone

(6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,9,10,14,17,23,29,32-octamethyl-22-(pyridin-3-ylmethyl)-13-(pyrrolidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone (PubChem CID 171918095) has the molecular formula C74H107ClF3N13O12 and a molecular weight of 1463.20 g/mol. Its IUPAC name is (6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,9,10,14,17,23,29,32-octamethyl-22-(pyridin-3-ylmethyl)-13-(pyrrolidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone.

Molecular Properties

• Compound Name: (6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,9,10,14,17,23,29,32-octamethyl-22-(pyridin-3-ylmethyl)-13-(pyrrolidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone
• PubChem CID: 171918095
• Molecular Formula: C74H107ClF3N13O12
• Molecular Weight: 1463.20 g/mol
• Exact Mass: 1461.78
• IUPAC Name: (6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,9,10,14,17,23,29,32-octamethyl-22-(pyridin-3-ylmethyl)-13-(pyrrolidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)N(C)C(=O)[C@H](C2CCCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](Cc2cccnc2)N(C)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)C2CCN2C(=O)CN(C)C1=O
• InChI: InChI=1S/C74H107ClF3N13O12/c1-11-46(2)62-70(101)84(5)45-61(94)91-38-32-55(91)68(99)87(8)57(40-48-23-14-12-15-24-48)67(98)83(4)44-59(92)80-54(31-29-49-28-30-52(53(75)39-49)74(76,77)78)66(97)86(7)56(41-50-25-22-35-79-43-50)65(96)82-73(33-18-19-34-73)72(103)89(10)63(51-26-16-13-17-27-51)71(102)88(9)58(69(100)90-36-20-21-37-90)42-60(93)85(6)47(3)64(95)81-62/h22,25,28,30,35,39,43,46-48,51,54-58,62-63H,11-21,23-24,26-27,29,31-34,36-38,40-42,44-45H2,1-10H3,(H,80,92)(H,81,95)(H,82,96)/t46-,47-,54-,55?,56-,57-,58-,62-,63-/m0/s1
• InChIKey: YVZVHMFBBBUOOK-MOLVPXRWSA-N
• XLogP: 5.62
• TPSA: 282.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1463.20
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,9,10,14,17,23,29,32-octamethyl-22-(pyridin-3-ylmethyl)-13-(pyrrolidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone?

The IUPAC name of (6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,9,10,14,17,23,29,32-octamethyl-22-(pyridin-3-ylmethyl)-13-(pyrrolidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone (CID 171918095) is (6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,9,10,14,17,23,29,32-octamethyl-22-(pyridin-3-ylmethyl)-13-(pyrrolidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone.

What is the SMILES notation for (6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,9,10,14,17,23,29,32-octamethyl-22-(pyridin-3-ylmethyl)-13-(pyrrolidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone?

The canonical SMILES for (6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,9,10,14,17,23,29,32-octamethyl-22-(pyridin-3-ylmethyl)-13-(pyrrolidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)N(C)C(=O)[C@H](C2CCCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](Cc2cccnc2)N(C)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)C2CCN2C(=O)CN(C)C1=O.

What is the InChIKey of (6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,9,10,14,17,23,29,32-octamethyl-22-(pyridin-3-ylmethyl)-13-(pyrrolidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone?

The InChIKey is YVZVHMFBBBUOOK-MOLVPXRWSA-N. The full InChI is InChI=1S/C74H107ClF3N13O12/c1-11-46(2)62-70(101)84(5)45-61(94)91-38-32-55(91)68(99)87(8)57(40-48-23-14-12-15-24-48)67(98)83(4)44-59(92)80-54(31-29-49-28-30-52(53(75)39-49)74(76,77)78)66(97)86(7)56(41-50-25-22-35-79-43-50)65(96)82-73(33-18-19-34-73)72(103)89(10)63(51-26-16-13-17-27-51)71(102)88(9)58(69(100)90-36-20-21-37-90)42-60(93)85(6)47(3)64(95)81-62/h22,25,28,30,35,39,43,46-48,51,54-58,62-63H,11-21,23-24,26-27,29,31-34,36-38,40-42,44-45H2,1-10H3,(H,80,92)(H,81,95)(H,82,96)/t46-,47-,54-,55?,56-,57-,58-,62-,63-/m0/s1.

What are the key properties of (6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,9,10,14,17,23,29,32-octamethyl-22-(pyridin-3-ylmethyl)-13-(pyrrolidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone?

(6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,9,10,14,17,23,29,32-octamethyl-22-(pyridin-3-ylmethyl)-13-(pyrrolidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone has a molecular weight of 1463.20 g/mol, XLogP of 5.62, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,9,10,14,17,23,29,32-octamethyl-22-(pyridin-3-ylmethyl)-13-(pyrrolidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone is sourced from PubChem (CID 171918095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).