(3S,9S,18S,21S,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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
C70H108F4N12O12 — CID 156691498
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S,9S,18S,21S,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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
SMILESCC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)[C@@H](CC2CCCCC2)C(=O)N(C)CC(=O)N[C@@H](CCc2ccc(C(F)(F)F)c(F)c2)C(=O)N2CCC[C@H]2C(=O)NC2(CCCC2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N2CCCCC2)CC(=O)N1C
InChIInChI=1S/C70H108F4N12O12/c1-43(2)35-52-61(91)76-60(45(5)6)67(97)80(9)41-58(89)78(7)42-59(90)82(11)54(38-46-23-16-14-17-24-46)64(94)79(8)40-56(87)75-50(29-27-47-26-28-48(49(71)37-47)70(72,73)74)63(93)86-34-22-25-51(86)62(92)77-69(30-18-19-31-69)68(98)84(13)53(36-44(3)4)65(95)83(12)55(39-57(88)81(52)10)66(96)85-32-20-15-21-33-85/h26,28,37,43-46,50-55,60H,14-25,27,29-36,38-42H2,1-13H3,(H,75,87)(H,76,91)(H,77,92)/t50-,51-,52-,53-,54-,55-,60-/m0/s1
InChIKeyUZMVJHLLPSPXKB-CTAAXCPESA-N
MW1385.70 g/mol
LogP4.98
Rot. Bonds11
About (3S,9S,18S,21S,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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 156691498) has the molecular formula C70H108F4N12O12 and a molecular weight of 1385.70 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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 | 156691498 |
| Molecular Formula | C70H108F4N12O12 |
| Molecular Weight | 1385.70 g/mol |
| Exact Mass | 1384.81 |
| IUPAC Name | (3S,9S,18S,21S,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)[C@@H](CC2CCCCC2)C(=O)N(C)CC(=O)N[C@@H](CCc2ccc(C(F)(F)F)c(F)c2)C(=O)N2CCC[C@H]2C(=O)NC2(CCCC2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N2CCCCC2)CC(=O)N1C |
| InChI | InChI=1S/C70H108F4N12O12/c1-43(2)35-52-61(91)76-60(45(5)6)67(97)80(9)41-58(89)78(7)42-59(90)82(11)54(38-46-23-16-14-17-24-46)64(94)79(8)40-56(87)75-50(29-27-47-26-28-48(49(71)37-47)70(72,73)74)63(93)86-34-22-25-51(86)62(92)77-69(30-18-19-31-69)68(98)84(13)53(36-44(3)4)65(95)83(12)55(39-57(88)81(52)10)66(96)85-32-20-15-21-33-85/h26,28,37,43-46,50-55,60H,14-25,27,29-36,38-42H2,1-13H3,(H,75,87)(H,76,91)(H,77,92)/t50-,51-,52-,53-,54-,55-,60-/m0/s1 |
| InChIKey | UZMVJHLLPSPXKB-CTAAXCPESA-N |
| XLogP | 4.98 |
| TPSA | 270.09 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 98 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1385.70 |
| LogP ≤ 5 | 4.98 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of (3S,9S,18S,21S,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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 156691498) is (3S,9S,18S,21S,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)[C@@H](CC2CCCCC2)C(=O)N(C)CC(=O)N[C@@H](CCc2ccc(C(F)(F)F)c(F)c2)C(=O)N2CCC[C@H]2C(=O)NC2(CCCC2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N2CCCCC2)CC(=O)N1C.
What is the InChIKey of (3S,9S,18S,21S,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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 UZMVJHLLPSPXKB-CTAAXCPESA-N. The full InChI is InChI=1S/C70H108F4N12O12/c1-43(2)35-52-61(91)76-60(45(5)6)67(97)80(9)41-58(89)78(7)42-59(90)82(11)54(38-46-23-16-14-17-24-46)64(94)79(8)40-56(87)75-50(29-27-47-26-28-48(49(71)37-47)70(72,73)74)63(93)86-34-22-25-51(86)62(92)77-69(30-18-19-31-69)68(98)84(13)53(36-44(3)4)65(95)83(12)55(39-57(88)81(52)10)66(96)85-32-20-15-21-33-85/h26,28,37,43-46,50-55,60H,14-25,27,29-36,38-42H2,1-13H3,(H,75,87)(H,76,91)(H,77,92)/t50-,51-,52-,53-,54-,55-,60-/m0/s1.
What are the key properties of (3S,9S,18S,21S,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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 1385.70 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,18S,21S,25S,28S,34S)-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(piperidine-1-carbonyl)-18-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 156691498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 156691498 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.