(3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethylspiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone

C65H90Cl2F3N11O11 — CID 164959719

About (3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethylspiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone

(3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethylspiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone (PubChem CID 164959719) has the molecular formula C65H90Cl2F3N11O11 and a molecular weight of 1329.40 g/mol. Its IUPAC name is (3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethylspiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone.

Molecular Properties

• Compound Name: (3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethylspiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone
• PubChem CID: 164959719
• Molecular Formula: C65H90Cl2F3N11O11
• Molecular Weight: 1329.40 g/mol
• Exact Mass: 1327.62
• IUPAC Name: (3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethylspiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-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](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2Cl)N(C)C(=O)[C@@H]2CCCN2C(=O)CN(C)C1=O
• InChI: InChI=1S/C65H90Cl2F3N11O11/c1-10-38(2)54-62(91)76(6)37-53(84)80-31-18-24-49(80)61(90)78(8)50(35-43-21-13-14-22-45(43)66)60(89)75(5)36-51(82)72-47(28-26-41-25-27-44(46(67)34-41)65(68,69)70)59(88)81-32-17-23-48(81)57(86)74-64(29-15-16-30-64)63(92)79(9)55(42-19-11-12-20-42)58(87)71-39(3)33-52(83)77(7)40(4)56(85)73-54/h13-14,21-22,25,27,34,38-40,42,47-50,54-55H,10-12,15-20,23-24,26,28-33,35-37H2,1-9H3,(H,71,87)(H,72,82)(H,73,85)(H,74,86)/t38-,39+,40-,47-,48-,49-,50-,54-,55-/m0/s1
• InChIKey: BRBGRBPUEIGEJV-CIJREUBBSA-N
• XLogP: 5.13
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.40
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethylspiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone?

The IUPAC name of (3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethylspiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone (CID 164959719) is (3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethylspiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone.

What is the SMILES notation for (3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethylspiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone?

The canonical SMILES for (3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethylspiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-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](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2Cl)N(C)C(=O)[C@@H]2CCCN2C(=O)CN(C)C1=O.

What is the InChIKey of (3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethylspiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone?

The InChIKey is BRBGRBPUEIGEJV-CIJREUBBSA-N. The full InChI is InChI=1S/C65H90Cl2F3N11O11/c1-10-38(2)54-62(91)76(6)37-53(84)80-31-18-24-49(80)61(90)78(8)50(35-43-21-13-14-22-45(43)66)60(89)75(5)36-51(82)72-47(28-26-41-25-27-44(46(67)34-41)65(68,69)70)59(88)81-32-17-23-48(81)57(86)74-64(29-15-16-30-64)63(92)79(9)55(42-19-11-12-20-42)58(87)71-39(3)33-52(83)77(7)40(4)56(85)73-54/h13-14,21-22,25,27,34,38-40,42,47-50,54-55H,10-12,15-20,23-24,26,28-33,35-37H2,1-9H3,(H,71,87)(H,72,82)(H,73,85)(H,74,86)/t38-,39+,40-,47-,48-,49-,50-,54-,55-/m0/s1.

What are the key properties of (3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethylspiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone?

(3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethylspiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone has a molecular weight of 1329.40 g/mol, XLogP of 5.13, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,21S,24S,28R,31S,37S)-21-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-cyclopentyl-7,10,19,24,25,28,32-heptamethylspiro[1,4,7,10,16,19,22,25,29,32,35-undecazatricyclo[35.3.0.012,16]tetracontane-34,1'-cyclopentane]-2,5,8,11,17,20,23,26,30,33,36-undecone is sourced from PubChem (CID 164959719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).