(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9,30-dicyclopentyl-7-ethyl-10,17,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(morpholine-4-carbonyl)spiro[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
C72H108ClF3N12O13 — CID 171917621
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9,30-dicyclopentyl-7-ethyl-10,17,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(morpholine-4-carbonyl)spiro[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@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCOCC2)N(C)C(=O)[C@H](C2CCCC2)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(CC)C(=O)[C@H](C2CCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
InChIInChI=1S/C72H108ClF3N12O13/c1-12-44(5)58-67(97)80(7)45(6)63(93)88-34-30-53(88)65(95)83(10)60(48-23-16-17-24-48)69(99)85(13-2)42-56(89)77-51(29-27-46-26-28-49(50(73)40-46)72(74,75)76)64(94)87-33-20-25-52(87)62(92)79-71(31-18-19-32-71)70(100)84(11)59(47-21-14-15-22-47)68(98)82(9)55(66(96)86-35-37-101-38-36-86)41-57(90)81(8)54(39-43(3)4)61(91)78-58/h26,28,40,43-45,47-48,51-55,58-60H,12-25,27,29-39,41-42H2,1-11H3,(H,77,89)(H,78,91)(H,79,92)/t44-,45-,51-,52-,53-,54-,55-,58-,59-,60-/m0/s1
InChIKeyOSQQOUMYVPPMRA-MDYVKHMKSA-N
MW1442.17 g/mol
LogP5.02
Rot. Bonds11
About (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9,30-dicyclopentyl-7-ethyl-10,17,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(morpholine-4-carbonyl)spiro[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,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9,30-dicyclopentyl-7-ethyl-10,17,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(morpholine-4-carbonyl)spiro[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 171917621) has the molecular formula C72H108ClF3N12O13 and a molecular weight of 1442.17 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9,30-dicyclopentyl-7-ethyl-10,17,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(morpholine-4-carbonyl)spiro[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,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9,30-dicyclopentyl-7-ethyl-10,17,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(morpholine-4-carbonyl)spiro[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 | 171917621 |
| Molecular Formula | C72H108ClF3N12O13 |
| Molecular Weight | 1442.17 g/mol |
| Exact Mass | 1440.78 |
| IUPAC Name | (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9,30-dicyclopentyl-7-ethyl-10,17,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(morpholine-4-carbonyl)spiro[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@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCOCC2)N(C)C(=O)[C@H](C2CCCC2)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(CC)C(=O)[C@H](C2CCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O |
| InChI | InChI=1S/C72H108ClF3N12O13/c1-12-44(5)58-67(97)80(7)45(6)63(93)88-34-30-53(88)65(95)83(10)60(48-23-16-17-24-48)69(99)85(13-2)42-56(89)77-51(29-27-46-26-28-49(50(73)40-46)72(74,75)76)64(94)87-33-20-25-52(87)62(92)79-71(31-18-19-32-71)70(100)84(11)59(47-21-14-15-22-47)68(98)82(9)55(66(96)86-35-37-101-38-36-86)41-57(90)81(8)54(39-43(3)4)61(91)78-58/h26,28,40,43-45,47-48,51-55,58-60H,12-25,27,29-39,41-42H2,1-11H3,(H,77,89)(H,78,91)(H,79,92)/t44-,45-,51-,52-,53-,54-,55-,58-,59-,60-/m0/s1 |
| InChIKey | OSQQOUMYVPPMRA-MDYVKHMKSA-N |
| XLogP | 5.02 |
| TPSA | 279.32 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 101 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1442.17 |
| LogP ≤ 5 | 5.02 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9,30-dicyclopentyl-7-ethyl-10,17,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(morpholine-4-carbonyl)spiro[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,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9,30-dicyclopentyl-7-ethyl-10,17,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(morpholine-4-carbonyl)spiro[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 171917621) is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9,30-dicyclopentyl-7-ethyl-10,17,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(morpholine-4-carbonyl)spiro[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,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9,30-dicyclopentyl-7-ethyl-10,17,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(morpholine-4-carbonyl)spiro[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,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9,30-dicyclopentyl-7-ethyl-10,17,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(morpholine-4-carbonyl)spiro[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@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCOCC2)N(C)C(=O)[C@H](C2CCCC2)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(CC)C(=O)[C@H](C2CCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O.
What is the InChIKey of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9,30-dicyclopentyl-7-ethyl-10,17,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(morpholine-4-carbonyl)spiro[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 OSQQOUMYVPPMRA-MDYVKHMKSA-N. The full InChI is InChI=1S/C72H108ClF3N12O13/c1-12-44(5)58-67(97)80(7)45(6)63(93)88-34-30-53(88)65(95)83(10)60(48-23-16-17-24-48)69(99)85(13-2)42-56(89)77-51(29-27-46-26-28-49(50(73)40-46)72(74,75)76)64(94)87-33-20-25-52(87)62(92)79-71(31-18-19-32-71)70(100)84(11)59(47-21-14-15-22-47)68(98)82(9)55(66(96)86-35-37-101-38-36-86)41-57(90)81(8)54(39-43(3)4)61(91)78-58/h26,28,40,43-45,47-48,51-55,58-60H,12-25,27,29-39,41-42H2,1-11H3,(H,77,89)(H,78,91)(H,79,92)/t44-,45-,51-,52-,53-,54-,55-,58-,59-,60-/m0/s1.
What are the key properties of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9,30-dicyclopentyl-7-ethyl-10,17,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(morpholine-4-carbonyl)spiro[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,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9,30-dicyclopentyl-7-ethyl-10,17,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(morpholine-4-carbonyl)spiro[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 1442.17 g/mol, XLogP of 5.02, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9,30-dicyclopentyl-7-ethyl-10,17,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(morpholine-4-carbonyl)spiro[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 171917621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 171917621 — identifiers, structure, computed properties (public domain)
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