(3S,9S,15S,21S,24S,29S,32S,35S,39R)-32-[(2S)-butan-2-yl]-15-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-21-(cyclohexylmethyl)-4,19,22,29,30,36-hexamethyl-35-(2-methylpropyl)-3-propan-2-ylspiro[1,4,7,13,16,19,22,27,30,33,36-undecazatetracyclo[37.3.0.09,13.024,27]dotetracontane-6,1'-cyclopentane]-2,5,8,14,17,20,23,28,31,34,37-undecone
C68H109ClF3N11O11 — CID 176839750
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S,9S,15S,21S,24S,29S,32S,35S,39R)-32-[(2S)-butan-2-yl]-15-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-21-(cyclohexylmethyl)-4,19,22,29,30,36-hexamethyl-35-(2-methylpropyl)-3-propan-2-ylspiro[1,4,7,13,16,19,22,27,30,33,36-undecazatetracyclo[37.3.0.09,13.024,27]dotetracontane-6,1'-cyclopentane]-2,5,8,14,17,20,23,28,31,34,37-undecone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H]2CCCN2C(=O)[C@H](C(C)C)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](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
InChIInChI=1S/C68H109ClF3N11O11/c1-13-42(6)56-64(92)77(9)43(7)60(88)83-34-29-51(83)63(91)79(11)53(37-44-21-15-14-16-22-44)62(90)76(8)39-54(84)73-49(28-26-45-25-27-47(48(69)36-45)68(70,71)72)61(89)82-33-20-24-50(82)59(87)75-67(30-17-18-31-67)66(94)80(12)57(41(4)5)65(93)81-32-19-23-46(81)38-55(85)78(10)52(35-40(2)3)58(86)74-56/h40-53,56-57H,13-39H2,1-12H3,(H,73,84)(H,74,86)(H,75,87)/t42-,43-,45?,46+,47?,48?,49-,50-,51-,52-,53-,56-,57-/m0/s1
InChIKeyGQAXRNLJOIYVRN-BXFYYLKYSA-N
MW1349.13 g/mol
LogP6.24
Rot. Bonds10
About (3S,9S,15S,21S,24S,29S,32S,35S,39R)-32-[(2S)-butan-2-yl]-15-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-21-(cyclohexylmethyl)-4,19,22,29,30,36-hexamethyl-35-(2-methylpropyl)-3-propan-2-ylspiro[1,4,7,13,16,19,22,27,30,33,36-undecazatetracyclo[37.3.0.09,13.024,27]dotetracontane-6,1'-cyclopentane]-2,5,8,14,17,20,23,28,31,34,37-undecone
(3S,9S,15S,21S,24S,29S,32S,35S,39R)-32-[(2S)-butan-2-yl]-15-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-21-(cyclohexylmethyl)-4,19,22,29,30,36-hexamethyl-35-(2-methylpropyl)-3-propan-2-ylspiro[1,4,7,13,16,19,22,27,30,33,36-undecazatetracyclo[37.3.0.09,13.024,27]dotetracontane-6,1'-cyclopentane]-2,5,8,14,17,20,23,28,31,34,37-undecone (PubChem CID 176839750) has the molecular formula C68H109ClF3N11O11 and a molecular weight of 1349.13 g/mol. Its IUPAC name is (3S,9S,15S,21S,24S,29S,32S,35S,39R)-32-[(2S)-butan-2-yl]-15-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-21-(cyclohexylmethyl)-4,19,22,29,30,36-hexamethyl-35-(2-methylpropyl)-3-propan-2-ylspiro[1,4,7,13,16,19,22,27,30,33,36-undecazatetracyclo[37.3.0.09,13.024,27]dotetracontane-6,1'-cyclopentane]-2,5,8,14,17,20,23,28,31,34,37-undecone.
Molecular Properties
| Compound Name | (3S,9S,15S,21S,24S,29S,32S,35S,39R)-32-[(2S)-butan-2-yl]-15-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-21-(cyclohexylmethyl)-4,19,22,29,30,36-hexamethyl-35-(2-methylpropyl)-3-propan-2-ylspiro[1,4,7,13,16,19,22,27,30,33,36-undecazatetracyclo[37.3.0.09,13.024,27]dotetracontane-6,1'-cyclopentane]-2,5,8,14,17,20,23,28,31,34,37-undecone |
|---|---|
| PubChem CID | 176839750 |
| Molecular Formula | C68H109ClF3N11O11 |
| Molecular Weight | 1349.13 g/mol |
| Exact Mass | 1347.79 |
| IUPAC Name | (3S,9S,15S,21S,24S,29S,32S,35S,39R)-32-[(2S)-butan-2-yl]-15-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-21-(cyclohexylmethyl)-4,19,22,29,30,36-hexamethyl-35-(2-methylpropyl)-3-propan-2-ylspiro[1,4,7,13,16,19,22,27,30,33,36-undecazatetracyclo[37.3.0.09,13.024,27]dotetracontane-6,1'-cyclopentane]-2,5,8,14,17,20,23,28,31,34,37-undecone |
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H]2CCCN2C(=O)[C@H](C(C)C)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](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O |
| InChI | InChI=1S/C68H109ClF3N11O11/c1-13-42(6)56-64(92)77(9)43(7)60(88)83-34-29-51(83)63(91)79(11)53(37-44-21-15-14-16-22-44)62(90)76(8)39-54(84)73-49(28-26-45-25-27-47(48(69)36-45)68(70,71)72)61(89)82-33-20-24-50(82)59(87)75-67(30-17-18-31-67)66(94)80(12)57(41(4)5)65(93)81-32-19-23-46(81)38-55(85)78(10)52(35-40(2)3)58(86)74-56/h40-53,56-57H,13-39H2,1-12H3,(H,73,84)(H,74,86)(H,75,87)/t42-,43-,45?,46+,47?,48?,49-,50-,51-,52-,53-,56-,57-/m0/s1 |
| InChIKey | GQAXRNLJOIYVRN-BXFYYLKYSA-N |
| XLogP | 6.24 |
| TPSA | 249.78 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 94 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1349.13 |
| LogP ≤ 5 | 6.24 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (3S,9S,15S,21S,24S,29S,32S,35S,39R)-32-[(2S)-butan-2-yl]-15-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-21-(cyclohexylmethyl)-4,19,22,29,30,36-hexamethyl-35-(2-methylpropyl)-3-propan-2-ylspiro[1,4,7,13,16,19,22,27,30,33,36-undecazatetracyclo[37.3.0.09,13.024,27]dotetracontane-6,1'-cyclopentane]-2,5,8,14,17,20,23,28,31,34,37-undecone?
The IUPAC name of (3S,9S,15S,21S,24S,29S,32S,35S,39R)-32-[(2S)-butan-2-yl]-15-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-21-(cyclohexylmethyl)-4,19,22,29,30,36-hexamethyl-35-(2-methylpropyl)-3-propan-2-ylspiro[1,4,7,13,16,19,22,27,30,33,36-undecazatetracyclo[37.3.0.09,13.024,27]dotetracontane-6,1'-cyclopentane]-2,5,8,14,17,20,23,28,31,34,37-undecone (CID 176839750) is (3S,9S,15S,21S,24S,29S,32S,35S,39R)-32-[(2S)-butan-2-yl]-15-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-21-(cyclohexylmethyl)-4,19,22,29,30,36-hexamethyl-35-(2-methylpropyl)-3-propan-2-ylspiro[1,4,7,13,16,19,22,27,30,33,36-undecazatetracyclo[37.3.0.09,13.024,27]dotetracontane-6,1'-cyclopentane]-2,5,8,14,17,20,23,28,31,34,37-undecone.
What is the SMILES notation for (3S,9S,15S,21S,24S,29S,32S,35S,39R)-32-[(2S)-butan-2-yl]-15-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-21-(cyclohexylmethyl)-4,19,22,29,30,36-hexamethyl-35-(2-methylpropyl)-3-propan-2-ylspiro[1,4,7,13,16,19,22,27,30,33,36-undecazatetracyclo[37.3.0.09,13.024,27]dotetracontane-6,1'-cyclopentane]-2,5,8,14,17,20,23,28,31,34,37-undecone?
The canonical SMILES for (3S,9S,15S,21S,24S,29S,32S,35S,39R)-32-[(2S)-butan-2-yl]-15-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-21-(cyclohexylmethyl)-4,19,22,29,30,36-hexamethyl-35-(2-methylpropyl)-3-propan-2-ylspiro[1,4,7,13,16,19,22,27,30,33,36-undecazatetracyclo[37.3.0.09,13.024,27]dotetracontane-6,1'-cyclopentane]-2,5,8,14,17,20,23,28,31,34,37-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H]2CCCN2C(=O)[C@H](C(C)C)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](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O.
What is the InChIKey of (3S,9S,15S,21S,24S,29S,32S,35S,39R)-32-[(2S)-butan-2-yl]-15-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-21-(cyclohexylmethyl)-4,19,22,29,30,36-hexamethyl-35-(2-methylpropyl)-3-propan-2-ylspiro[1,4,7,13,16,19,22,27,30,33,36-undecazatetracyclo[37.3.0.09,13.024,27]dotetracontane-6,1'-cyclopentane]-2,5,8,14,17,20,23,28,31,34,37-undecone?
The InChIKey is GQAXRNLJOIYVRN-BXFYYLKYSA-N. The full InChI is InChI=1S/C68H109ClF3N11O11/c1-13-42(6)56-64(92)77(9)43(7)60(88)83-34-29-51(83)63(91)79(11)53(37-44-21-15-14-16-22-44)62(90)76(8)39-54(84)73-49(28-26-45-25-27-47(48(69)36-45)68(70,71)72)61(89)82-33-20-24-50(82)59(87)75-67(30-17-18-31-67)66(94)80(12)57(41(4)5)65(93)81-32-19-23-46(81)38-55(85)78(10)52(35-40(2)3)58(86)74-56/h40-53,56-57H,13-39H2,1-12H3,(H,73,84)(H,74,86)(H,75,87)/t42-,43-,45?,46+,47?,48?,49-,50-,51-,52-,53-,56-,57-/m0/s1.
What are the key properties of (3S,9S,15S,21S,24S,29S,32S,35S,39R)-32-[(2S)-butan-2-yl]-15-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-21-(cyclohexylmethyl)-4,19,22,29,30,36-hexamethyl-35-(2-methylpropyl)-3-propan-2-ylspiro[1,4,7,13,16,19,22,27,30,33,36-undecazatetracyclo[37.3.0.09,13.024,27]dotetracontane-6,1'-cyclopentane]-2,5,8,14,17,20,23,28,31,34,37-undecone?
(3S,9S,15S,21S,24S,29S,32S,35S,39R)-32-[(2S)-butan-2-yl]-15-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-21-(cyclohexylmethyl)-4,19,22,29,30,36-hexamethyl-35-(2-methylpropyl)-3-propan-2-ylspiro[1,4,7,13,16,19,22,27,30,33,36-undecazatetracyclo[37.3.0.09,13.024,27]dotetracontane-6,1'-cyclopentane]-2,5,8,14,17,20,23,28,31,34,37-undecone has a molecular weight of 1349.13 g/mol, XLogP of 6.24, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,15S,21S,24S,29S,32S,35S,39R)-32-[(2S)-butan-2-yl]-15-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-21-(cyclohexylmethyl)-4,19,22,29,30,36-hexamethyl-35-(2-methylpropyl)-3-propan-2-ylspiro[1,4,7,13,16,19,22,27,30,33,36-undecazatetracyclo[37.3.0.09,13.024,27]dotetracontane-6,1'-cyclopentane]-2,5,8,14,17,20,23,28,31,34,37-undecone is sourced from PubChem (CID 176839750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 176839750 — identifiers, structure, computed properties (public domain)
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