(2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide
C78H125F3N12O14 — CID 177259438
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide
SMILESCCCOC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C2CC2)CC(=O)N(C)[C@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCC(C)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(C(F)(F)F)C(OC)C2)C(=O)N2C[C@@H](C)C[C@H]2C(=O)N(C)C2(CCC2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C
InChIInChI=1S/C78H125F3N12O14/c1-15-39-107-47-61-68(97)83-66(50(5)16-2)74(103)92(54-32-33-54)46-65(96)86(9)57-25-18-17-21-38-91(73(57)102)60(41-51-28-26-48(3)27-29-51)71(100)85(8)45-63(94)82-56(35-31-52-30-34-55(78(79,80)81)62(42-52)106-14)69(98)93-44-49(4)40-59(93)72(101)90(13)77(36-22-37-77)76(105)89(12)67(53-23-19-20-24-53)75(104)88(11)58(70(99)84(6)7)43-64(95)87(61)10/h17-18,48-62,66-67H,15-16,19-47H2,1-14H3,(H,82,94)(H,83,97)/b18-17-/t48?,49-,50-,51?,52?,55?,56-,57-,58-,59-,60-,61-,62?,66-,67-/m0/s1
InChIKeyJABQVHVRDXMHLX-LNMINUMDSA-N
MW1511.92 g/mol
LogP6.02
Rot. Bonds15
About (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide
(2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide (PubChem CID 177259438) has the molecular formula C78H125F3N12O14 and a molecular weight of 1511.92 g/mol. Its IUPAC name is (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide.
Molecular Properties
| Compound Name | (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide |
|---|---|
| PubChem CID | 177259438 |
| Molecular Formula | C78H125F3N12O14 |
| Molecular Weight | 1511.92 g/mol |
| Exact Mass | 1510.94 |
| IUPAC Name | (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide |
| SMILES | CCCOC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C2CC2)CC(=O)N(C)[C@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCC(C)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(C(F)(F)F)C(OC)C2)C(=O)N2C[C@@H](C)C[C@H]2C(=O)N(C)C2(CCC2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C |
| InChI | InChI=1S/C78H125F3N12O14/c1-15-39-107-47-61-68(97)83-66(50(5)16-2)74(103)92(54-32-33-54)46-65(96)86(9)57-25-18-17-21-38-91(73(57)102)60(41-51-28-26-48(3)27-29-51)71(100)85(8)45-63(94)82-56(35-31-52-30-34-55(78(79,80)81)62(42-52)106-14)69(98)93-44-49(4)40-59(93)72(101)90(13)77(36-22-37-77)76(105)89(12)67(53-23-19-20-24-53)75(104)88(11)58(70(99)84(6)7)43-64(95)87(61)10/h17-18,48-62,66-67H,15-16,19-47H2,1-14H3,(H,82,94)(H,83,97)/b18-17-/t48?,49-,50-,51?,52?,55?,56-,57-,58-,59-,60-,61-,62?,66-,67-/m0/s1 |
| InChIKey | JABQVHVRDXMHLX-LNMINUMDSA-N |
| XLogP | 6.02 |
| TPSA | 279.76 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 107 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1511.92 |
| LogP ≤ 5 | 6.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide?
The IUPAC name of (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide (CID 177259438) is (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide.
What is the SMILES notation for (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide?
The canonical SMILES for (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide is CCCOC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C2CC2)CC(=O)N(C)[C@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCC(C)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(C(F)(F)F)C(OC)C2)C(=O)N2C[C@@H](C)C[C@H]2C(=O)N(C)C2(CCC2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C.
What is the InChIKey of (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide?
The InChIKey is JABQVHVRDXMHLX-LNMINUMDSA-N. The full InChI is InChI=1S/C78H125F3N12O14/c1-15-39-107-47-61-68(97)83-66(50(5)16-2)74(103)92(54-32-33-54)46-65(96)86(9)57-25-18-17-21-38-91(73(57)102)60(41-51-28-26-48(3)27-29-51)71(100)85(8)45-63(94)82-56(35-31-52-30-34-55(78(79,80)81)62(42-52)106-14)69(98)93-44-49(4)40-59(93)72(101)90(13)77(36-22-37-77)76(105)89(12)67(53-23-19-20-24-53)75(104)88(11)58(70(99)84(6)7)43-64(95)87(61)10/h17-18,48-62,66-67H,15-16,19-47H2,1-14H3,(H,82,94)(H,83,97)/b18-17-/t48?,49-,50-,51?,52?,55?,56-,57-,58-,59-,60-,61-,62?,66-,67-/m0/s1.
What are the key properties of (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide?
(2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide has a molecular weight of 1511.92 g/mol, XLogP of 6.02, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide is sourced from PubChem (CID 177259438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 177259438 — identifiers, structure, computed properties (public domain)
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