(3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone

C70H108ClF5N12O11 — CID 171917279

About (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone

(3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone (PubChem CID 171917279) has the molecular formula C70H108ClF5N12O11 and a molecular weight of 1424.15 g/mol. Its IUPAC name is (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone.

Molecular Properties

• Compound Name: (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
• PubChem CID: 171917279
• Molecular Formula: C70H108ClF5N12O11
• Molecular Weight: 1424.15 g/mol
• Exact Mass: 1422.79
• IUPAC Name: (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)C2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(CCN2CCC(F)(F)CC2)C1=O
• InChI: InChI=1S/C70H108ClF5N12O11/c1-13-45(6)59-66(98)87(35-34-86-32-29-69(72,73)30-33-86)42-57(91)81(8)41-58(92)84(11)54(39-47-20-15-14-16-21-47)65(97)82(9)40-55(89)78-51(26-24-48-23-25-49(50(71)38-48)70(74,75)76)64(96)88-31-19-22-52(88)62(94)80-68(27-17-18-28-68)67(99)85(12)60(44(4)5)63(95)77-46(7)37-56(90)83(10)53(36-43(2)3)61(93)79-59/h23,25,38,43-47,51-54,59-60H,13-22,24,26-37,39-42H2,1-12H3,(H,77,95)(H,78,89)(H,79,93)(H,80,94)/t45-,46+,51-,52?,53-,54-,59-,60-/m0/s1
• InChIKey: SFEGFFAGTDVVGS-NGKJMOQRSA-N
• XLogP: 6.27
• TPSA: 261.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1424.15
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The IUPAC name of (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone (CID 171917279) is (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone.

What is the SMILES notation for (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The canonical SMILES for (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)C2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(CCN2CCC(F)(F)CC2)C1=O.

What is the InChIKey of (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The InChIKey is SFEGFFAGTDVVGS-NGKJMOQRSA-N. The full InChI is InChI=1S/C70H108ClF5N12O11/c1-13-45(6)59-66(98)87(35-34-86-32-29-69(72,73)30-33-86)42-57(91)81(8)41-58(92)84(11)54(39-47-20-15-14-16-21-47)65(97)82(9)40-55(89)78-51(26-24-48-23-25-49(50(71)38-48)70(74,75)76)64(96)88-31-19-22-52(88)62(94)80-68(27-17-18-28-68)67(99)85(12)60(44(4)5)63(95)77-46(7)37-56(90)83(10)53(36-43(2)3)61(93)79-59/h23,25,38,43-47,51-54,59-60H,13-22,24,26-37,39-42H2,1-12H3,(H,77,95)(H,78,89)(H,79,93)(H,80,94)/t45-,46+,51-,52?,53-,54-,59-,60-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

(3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone has a molecular weight of 1424.15 g/mol, XLogP of 6.27, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-16-[2-(4,4-difluoropiperidin-1-yl)ethyl]-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone is sourced from PubChem (CID 171917279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).