(3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)spiro[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
C72H112ClF3N12O13 — CID 156691212
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)spiro[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
SMILESCCO[C@@H]1C[C@H]2C(=O)NC3(CCCC3)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N3CCCC3)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)[C@@H](CC3CCCCC3)C(=O)N(C)CC(=O)N[C@@H](CCc3ccc(C(F)(F)F)c(Cl)c3)C(=O)N2C1
InChIInChI=1S/C72H112ClF3N12O13/c1-15-46(7)62-69(99)82(10)42-60(91)80(8)43-61(92)84(12)56(37-47-24-18-17-19-25-47)66(96)81(9)41-58(89)77-52(29-27-48-26-28-50(51(73)36-48)72(74,75)76)65(95)88-40-49(101-16-2)38-54(88)64(94)79-71(30-20-21-31-71)70(100)86(14)55(35-45(5)6)67(97)85(13)57(68(98)87-32-22-23-33-87)39-59(90)83(11)53(34-44(3)4)63(93)78-62/h26,28,36,44-47,49,52-57,62H,15-25,27,29-35,37-43H2,1-14H3,(H,77,89)(H,78,93)(H,79,94)/t46-,49+,52-,53-,54-,55-,56-,57-,62-/m0/s1
InChIKeyGPSCOMLEVONXNA-JNQTYSEPSA-N
MW1446.21 g/mol
LogP5.51
Rot. Bonds14
About (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)spiro[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,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)spiro[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 156691212) has the molecular formula C72H112ClF3N12O13 and a molecular weight of 1446.21 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)spiro[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,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)spiro[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 | 156691212 |
| Molecular Formula | C72H112ClF3N12O13 |
| Molecular Weight | 1446.21 g/mol |
| Exact Mass | 1444.81 |
| IUPAC Name | (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)spiro[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 | CCO[C@@H]1C[C@H]2C(=O)NC3(CCCC3)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N3CCCC3)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)[C@@H](CC3CCCCC3)C(=O)N(C)CC(=O)N[C@@H](CCc3ccc(C(F)(F)F)c(Cl)c3)C(=O)N2C1 |
| InChI | InChI=1S/C72H112ClF3N12O13/c1-15-46(7)62-69(99)82(10)42-60(91)80(8)43-61(92)84(12)56(37-47-24-18-17-19-25-47)66(96)81(9)41-58(89)77-52(29-27-48-26-28-50(51(73)36-48)72(74,75)76)65(95)88-40-49(101-16-2)38-54(88)64(94)79-71(30-20-21-31-71)70(100)86(14)55(35-45(5)6)67(97)85(13)57(68(98)87-32-22-23-33-87)39-59(90)83(11)53(34-44(3)4)63(93)78-62/h26,28,36,44-47,49,52-57,62H,15-25,27,29-35,37-43H2,1-14H3,(H,77,89)(H,78,93)(H,79,94)/t46-,49+,52-,53-,54-,55-,56-,57-,62-/m0/s1 |
| InChIKey | GPSCOMLEVONXNA-JNQTYSEPSA-N |
| XLogP | 5.51 |
| TPSA | 279.32 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 101 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1446.21 |
| LogP ≤ 5 | 5.51 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)spiro[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,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)spiro[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 156691212) is (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)spiro[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,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)spiro[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,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)spiro[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 CCO[C@@H]1C[C@H]2C(=O)NC3(CCCC3)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N3CCCC3)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)[C@@H](CC3CCCCC3)C(=O)N(C)CC(=O)N[C@@H](CCc3ccc(C(F)(F)F)c(Cl)c3)C(=O)N2C1.
What is the InChIKey of (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)spiro[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 GPSCOMLEVONXNA-JNQTYSEPSA-N. The full InChI is InChI=1S/C72H112ClF3N12O13/c1-15-46(7)62-69(99)82(10)42-60(91)80(8)43-61(92)84(12)56(37-47-24-18-17-19-25-47)66(96)81(9)41-58(89)77-52(29-27-48-26-28-50(51(73)36-48)72(74,75)76)65(95)88-40-49(101-16-2)38-54(88)64(94)79-71(30-20-21-31-71)70(100)86(14)55(35-45(5)6)67(97)85(13)57(68(98)87-32-22-23-33-87)39-59(90)83(11)53(34-44(3)4)63(93)78-62/h26,28,36,44-47,49,52-57,62H,15-25,27,29-35,37-43H2,1-14H3,(H,77,89)(H,78,93)(H,79,94)/t46-,49+,52-,53-,54-,55-,56-,57-,62-/m0/s1.
What are the key properties of (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)spiro[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,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)spiro[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 1446.21 g/mol, XLogP of 5.51, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-36-ethoxy-7,10,13,16,22,26,29-heptamethyl-21,28-bis(2-methylpropyl)-25-(pyrrolidine-1-carbonyl)spiro[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 156691212), 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 156691212 — 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.