(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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(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
SMILESCC[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
InChIInChI=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
InChIKeyBRBGRBPUEIGEJV-CIJREUBBSA-N
MW1329.40 g/mol
LogP5.13
Rot. Bonds8
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).
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Sources
- PubChem CID 164959719 — identifiers, structure, computed properties (public domain)
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