(3S,9S,18S,21S,25S,28S,34S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-25-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)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
C69H106ClF3N12O14S — CID 156691651
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S,9S,18S,21S,25S,28S,34S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-25-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)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
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCS(=O)(=O)CC2)NC(=O)[C@H]([C@@H](C)CC)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)CN(C)C(=O)CN(C)C1=O
InChIInChI=1S/C69H106ClF3N12O14S/c1-13-43(5)58-66(96)80(9)40-56(88)78(7)41-57(89)82(11)53(37-45-21-16-15-17-22-45)65(95)79(8)39-54(86)74-49(27-25-46-24-26-47(48(70)36-46)69(71,72)73)64(94)85-30-20-23-51(85)61(91)77-68(28-18-19-29-68)67(97)83(12)59(44(6)14-2)62(92)75-50(63(93)84-31-33-100(98,99)34-32-84)38-55(87)81(10)52(35-42(3)4)60(90)76-58/h24,26,36,42-45,49-53,58-59H,13-23,25,27-35,37-41H2,1-12H3,(H,74,86)(H,75,92)(H,76,90)(H,77,91)/t43-,44-,49-,50-,51-,52-,53-,58-,59-/m0/s1
InChIKeySRAHGMQVQOGNCY-VGCREXISSA-N
MW1452.19 g/mol
LogP3.79
Rot. Bonds12
About (3S,9S,18S,21S,25S,28S,34S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-25-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)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)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-25-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)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 156691651) has the molecular formula C69H106ClF3N12O14S and a molecular weight of 1452.19 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,34S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-25-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)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)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-25-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)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 | 156691651 |
| Molecular Formula | C69H106ClF3N12O14S |
| Molecular Weight | 1452.19 g/mol |
| Exact Mass | 1450.73 |
| IUPAC Name | (3S,9S,18S,21S,25S,28S,34S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-25-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)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 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCS(=O)(=O)CC2)NC(=O)[C@H]([C@@H](C)CC)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)CN(C)C(=O)CN(C)C1=O |
| InChI | InChI=1S/C69H106ClF3N12O14S/c1-13-43(5)58-66(96)80(9)40-56(88)78(7)41-57(89)82(11)53(37-45-21-16-15-17-22-45)65(95)79(8)39-54(86)74-49(27-25-46-24-26-47(48(70)36-46)69(71,72)73)64(94)85-30-20-23-51(85)61(91)77-68(28-18-19-29-68)67(97)83(12)59(44(6)14-2)62(92)75-50(63(93)84-31-33-100(98,99)34-32-84)38-55(87)81(10)52(35-42(3)4)60(90)76-58/h24,26,36,42-45,49-53,58-59H,13-23,25,27-35,37-41H2,1-12H3,(H,74,86)(H,75,92)(H,76,90)(H,77,91)/t43-,44-,49-,50-,51-,52-,53-,58-,59-/m0/s1 |
| InChIKey | SRAHGMQVQOGNCY-VGCREXISSA-N |
| XLogP | 3.79 |
| TPSA | 313.02 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 100 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1452.19 |
| LogP ≤ 5 | 3.79 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 14 |
Frequently Asked Questions
What is the IUPAC name of (3S,9S,18S,21S,25S,28S,34S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-25-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)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)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-25-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)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 156691651) is (3S,9S,18S,21S,25S,28S,34S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-25-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)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)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-25-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)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)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-25-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)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 CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCS(=O)(=O)CC2)NC(=O)[C@H]([C@@H](C)CC)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)CN(C)C(=O)CN(C)C1=O.
What is the InChIKey of (3S,9S,18S,21S,25S,28S,34S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-25-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)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 SRAHGMQVQOGNCY-VGCREXISSA-N. The full InChI is InChI=1S/C69H106ClF3N12O14S/c1-13-43(5)58-66(96)80(9)40-56(88)78(7)41-57(89)82(11)53(37-45-21-16-15-17-22-45)65(95)79(8)39-54(86)74-49(27-25-46-24-26-47(48(70)36-46)69(71,72)73)64(94)85-30-20-23-51(85)61(91)77-68(28-18-19-29-68)67(97)83(12)59(44(6)14-2)62(92)75-50(63(93)84-31-33-100(98,99)34-32-84)38-55(87)81(10)52(35-42(3)4)60(90)76-58/h24,26,36,42-45,49-53,58-59H,13-23,25,27-35,37-41H2,1-12H3,(H,74,86)(H,75,92)(H,76,90)(H,77,91)/t43-,44-,49-,50-,51-,52-,53-,58-,59-/m0/s1.
What are the key properties of (3S,9S,18S,21S,25S,28S,34S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-25-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)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)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-25-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)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 1452.19 g/mol, XLogP of 3.79, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,18S,21S,25S,28S,34S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-25-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)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 156691651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156691651 — identifiers, structure, computed properties (public domain)
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