(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propyl-32-prop-2-ynylspiro[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
C79H125F3N12O14 — CID 177257798
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propyl-32-prop-2-ynylspiro[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
SMILESC#CCN1CC(=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](OCC)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](CCC)C(=O)N[C@@H]([C@@H](C)CC)C1=O
InChIInChI=1S/C79H125F3N12O14/c1-17-26-57-68(98)84-66(50(6)19-3)74(104)92(38-18-2)46-65(97)89(13)58-29-22-21-25-39-93(73(58)103)61(40-51-32-30-49(5)31-33-51)72(102)87(11)45-63(95)83-56(37-35-52-34-36-55(79(80,81)82)62(41-52)107-16)70(100)94-44-54(108-20-4)42-59(94)69(99)85-78(47-77(7,8)48-78)76(106)91(15)67(53-27-23-24-28-53)75(105)90(14)60(71(101)86(9)10)43-64(96)88(57)12/h2,21-22,49-62,66-67H,17,19-20,23-48H2,1,3-16H3,(H,83,95)(H,84,98)(H,85,99)/b22-21-/t49?,50-,51?,52?,54+,55?,56-,57-,58-,59-,60-,61-,62?,66-,67-/m0/s1
InChIKeyXXTSCRYKUAFXBU-RFYYXIDISA-N
MW1523.93 g/mol
LogP5.93
Rot. Bonds15
About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propyl-32-prop-2-ynylspiro[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,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propyl-32-prop-2-ynylspiro[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 177257798) has the molecular formula C79H125F3N12O14 and a molecular weight of 1523.93 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propyl-32-prop-2-ynylspiro[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,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propyl-32-prop-2-ynylspiro[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 | 177257798 |
| Molecular Formula | C79H125F3N12O14 |
| Molecular Weight | 1523.93 g/mol |
| Exact Mass | 1522.94 |
| IUPAC Name | (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propyl-32-prop-2-ynylspiro[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 | C#CCN1CC(=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](OCC)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](CCC)C(=O)N[C@@H]([C@@H](C)CC)C1=O |
| InChI | InChI=1S/C79H125F3N12O14/c1-17-26-57-68(98)84-66(50(6)19-3)74(104)92(38-18-2)46-65(97)89(13)58-29-22-21-25-39-93(73(58)103)61(40-51-32-30-49(5)31-33-51)72(102)87(11)45-63(95)83-56(37-35-52-34-36-55(79(80,81)82)62(41-52)107-16)70(100)94-44-54(108-20-4)42-59(94)69(99)85-78(47-77(7,8)48-78)76(106)91(15)67(53-27-23-24-28-53)75(105)90(14)60(71(101)86(9)10)43-64(96)88(57)12/h2,21-22,49-62,66-67H,17,19-20,23-48H2,1,3-16H3,(H,83,95)(H,84,98)(H,85,99)/b22-21-/t49?,50-,51?,52?,54+,55?,56-,57-,58-,59-,60-,61-,62?,66-,67-/m0/s1 |
| InChIKey | XXTSCRYKUAFXBU-RFYYXIDISA-N |
| XLogP | 5.93 |
| TPSA | 288.55 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 108 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1523.93 |
| LogP ≤ 5 | 5.93 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propyl-32-prop-2-ynylspiro[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,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propyl-32-prop-2-ynylspiro[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 177257798) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propyl-32-prop-2-ynylspiro[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,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propyl-32-prop-2-ynylspiro[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,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propyl-32-prop-2-ynylspiro[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 C#CCN1CC(=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](OCC)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](CCC)C(=O)N[C@@H]([C@@H](C)CC)C1=O.
What is the InChIKey of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propyl-32-prop-2-ynylspiro[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 XXTSCRYKUAFXBU-RFYYXIDISA-N. The full InChI is InChI=1S/C79H125F3N12O14/c1-17-26-57-68(98)84-66(50(6)19-3)74(104)92(38-18-2)46-65(97)89(13)58-29-22-21-25-39-93(73(58)103)61(40-51-32-30-49(5)31-33-51)72(102)87(11)45-63(95)83-56(37-35-52-34-36-55(79(80,81)82)62(41-52)107-16)70(100)94-44-54(108-20-4)42-59(94)69(99)85-78(47-77(7,8)48-78)76(106)91(15)67(53-27-23-24-28-53)75(105)90(14)60(71(101)86(9)10)43-64(96)88(57)12/h2,21-22,49-62,66-67H,17,19-20,23-48H2,1,3-16H3,(H,83,95)(H,84,98)(H,85,99)/b22-21-/t49?,50-,51?,52?,54+,55?,56-,57-,58-,59-,60-,61-,62?,66-,67-/m0/s1.
What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propyl-32-prop-2-ynylspiro[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,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propyl-32-prop-2-ynylspiro[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 1523.93 g/mol, XLogP of 5.93, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-12-ethoxy-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propyl-32-prop-2-ynylspiro[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 177257798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 177257798 — identifiers, structure, computed properties (public domain)
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