(3S,9S,12S,17S,20S,23S,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone
C67H101ClF3N11O11 — CID 171917502
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S,9S,12S,17S,20S,23S,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone
SMILESCC(C)C[C@H]1C(=O)N[C@@H](C2CCCC2)C(=O)N(C)[C@@H](C)C(=O)N2CC[C@H]2C(=O)N(C)[C@@H](CC2CCCCC2)C(=O)N(C)CC(=O)N[C@@H](CCc2ccc(C(F)(F)F)c(Cl)c2)C(=O)N2CCC[C@H]2C(=O)NC2(CCCC2)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](C)CC(=O)N1C
InChIInChI=1S/C67H101ClF3N11O11/c1-39(2)34-51-57(85)74-55(45-22-15-16-23-45)64(92)77(8)42(6)60(88)82-33-29-50(82)63(91)79(10)52(37-43-20-13-12-14-21-43)62(90)76(7)38-53(83)73-48(28-26-44-25-27-46(47(68)36-44)67(69,70)71)61(89)81-32-19-24-49(81)58(86)75-66(30-17-18-31-66)65(93)80(11)56(40(3)4)59(87)72-41(5)35-54(84)78(51)9/h25,27,36,39-43,45,48-52,55-56H,12-24,26,28-35,37-38H2,1-11H3,(H,72,87)(H,73,83)(H,74,85)(H,75,86)/t41-,42+,48+,49+,50+,51+,52+,55+,56+/m1/s1
InChIKeyMJJPMMYSGDCRRK-RODJOODESA-N
MW1329.06 g/mol
LogP5.84
Rot. Bonds9
About (3S,9S,12S,17S,20S,23S,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone
(3S,9S,12S,17S,20S,23S,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone (PubChem CID 171917502) has the molecular formula C67H101ClF3N11O11 and a molecular weight of 1329.06 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone.
Molecular Properties
| Compound Name | (3S,9S,12S,17S,20S,23S,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone |
|---|---|
| PubChem CID | 171917502 |
| Molecular Formula | C67H101ClF3N11O11 |
| Molecular Weight | 1329.06 g/mol |
| Exact Mass | 1327.73 |
| IUPAC Name | (3S,9S,12S,17S,20S,23S,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone |
| SMILES | CC(C)C[C@H]1C(=O)N[C@@H](C2CCCC2)C(=O)N(C)[C@@H](C)C(=O)N2CC[C@H]2C(=O)N(C)[C@@H](CC2CCCCC2)C(=O)N(C)CC(=O)N[C@@H](CCc2ccc(C(F)(F)F)c(Cl)c2)C(=O)N2CCC[C@H]2C(=O)NC2(CCCC2)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](C)CC(=O)N1C |
| InChI | InChI=1S/C67H101ClF3N11O11/c1-39(2)34-51-57(85)74-55(45-22-15-16-23-45)64(92)77(8)42(6)60(88)82-33-29-50(82)63(91)79(10)52(37-43-20-13-12-14-21-43)62(90)76(7)38-53(83)73-48(28-26-44-25-27-46(47(68)36-44)67(69,70)71)61(89)81-32-19-24-49(81)58(86)75-66(30-17-18-31-66)65(93)80(11)56(40(3)4)59(87)72-41(5)35-54(84)78(51)9/h25,27,36,39-43,45,48-52,55-56H,12-24,26,28-35,37-38H2,1-11H3,(H,72,87)(H,73,83)(H,74,85)(H,75,86)/t41-,42+,48+,49+,50+,51+,52+,55+,56+/m1/s1 |
| InChIKey | MJJPMMYSGDCRRK-RODJOODESA-N |
| XLogP | 5.84 |
| TPSA | 258.57 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 93 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1329.06 |
| LogP ≤ 5 | 5.84 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?
The IUPAC name of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone (CID 171917502) is (3S,9S,12S,17S,20S,23S,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone.
What is the SMILES notation for (3S,9S,12S,17S,20S,23S,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?
The canonical SMILES for (3S,9S,12S,17S,20S,23S,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone is CC(C)C[C@H]1C(=O)N[C@@H](C2CCCC2)C(=O)N(C)[C@@H](C)C(=O)N2CC[C@H]2C(=O)N(C)[C@@H](CC2CCCCC2)C(=O)N(C)CC(=O)N[C@@H](CCc2ccc(C(F)(F)F)c(Cl)c2)C(=O)N2CCC[C@H]2C(=O)NC2(CCCC2)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](C)CC(=O)N1C.
What is the InChIKey of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?
The InChIKey is MJJPMMYSGDCRRK-RODJOODESA-N. The full InChI is InChI=1S/C67H101ClF3N11O11/c1-39(2)34-51-57(85)74-55(45-22-15-16-23-45)64(92)77(8)42(6)60(88)82-33-29-50(82)63(91)79(10)52(37-43-20-13-12-14-21-43)62(90)76(7)38-53(83)73-48(28-26-44-25-27-46(47(68)36-44)67(69,70)71)61(89)81-32-19-24-49(81)58(86)75-66(30-17-18-31-66)65(93)80(11)56(40(3)4)59(87)72-41(5)35-54(84)78(51)9/h25,27,36,39-43,45,48-52,55-56H,12-24,26,28-35,37-38H2,1-11H3,(H,72,87)(H,73,83)(H,74,85)(H,75,86)/t41-,42+,48+,49+,50+,51+,52+,55+,56+/m1/s1.
What are the key properties of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?
(3S,9S,12S,17S,20S,23S,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone has a molecular weight of 1329.06 g/mol, XLogP of 5.84, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,12S,17S,20S,23S,27R,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-20-cyclopentyl-7,10,17,18,24,27,31-heptamethyl-23-(2-methylpropyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone is sourced from PubChem (CID 171917502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 171917502 — identifiers, structure, computed properties (public domain)
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