(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-12-cyclopentyloxy-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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
C77H126Cl2N12O14 — CID 177259025
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-12-cyclopentyloxy-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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
SMILESCCC(CC)[C@H]1C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](COC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)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(Cl)C(Cl)C2)C(=O)N2C[C@H](OC3CCCC3)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N1C
InChIInChI=1S/C77H126Cl2N12O14/c1-17-48(5)65-73(101)85(11)43-64(94)86(12)57-27-21-20-24-36-90(72(57)100)60(38-50-30-28-47(4)29-31-50)71(99)84(10)42-62(92)80-56(35-33-49-32-34-54(78)55(79)37-49)69(97)91-41-53(105-52-25-22-23-26-52)39-58(91)68(96)82-77(45-76(6,7)46-77)75(103)89(15)66(51(18-2)19-3)74(102)88(14)59(70(98)83(8)9)40-63(93)87(13)61(44-104-16)67(95)81-65/h20-21,47-61,65-66H,17-19,22-46H2,1-16H3,(H,80,92)(H,81,95)(H,82,96)/b21-20-/t47?,48-,49?,50?,53+,54?,55?,56-,57-,58-,59-,60-,61-,65-,66-/m0/s1
InChIKeyHTNFBPMZIDEKAW-XMDIYKEVSA-N
MW1514.83 g/mol
LogP5.96
Rot. Bonds15
About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-12-cyclopentyloxy-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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]-12-cyclopentyloxy-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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 177259025) has the molecular formula C77H126Cl2N12O14 and a molecular weight of 1514.83 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-12-cyclopentyloxy-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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]-12-cyclopentyloxy-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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 | 177259025 |
| Molecular Formula | C77H126Cl2N12O14 |
| Molecular Weight | 1514.83 g/mol |
| Exact Mass | 1512.89 |
| IUPAC Name | (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-12-cyclopentyloxy-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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 | CCC(CC)[C@H]1C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](COC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)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(Cl)C(Cl)C2)C(=O)N2C[C@H](OC3CCCC3)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N1C |
| InChI | InChI=1S/C77H126Cl2N12O14/c1-17-48(5)65-73(101)85(11)43-64(94)86(12)57-27-21-20-24-36-90(72(57)100)60(38-50-30-28-47(4)29-31-50)71(99)84(10)42-62(92)80-56(35-33-49-32-34-54(78)55(79)37-49)69(97)91-41-53(105-52-25-22-23-26-52)39-58(91)68(96)82-77(45-76(6,7)46-77)75(103)89(15)66(51(18-2)19-3)74(102)88(14)59(70(98)83(8)9)40-63(93)87(13)61(44-104-16)67(95)81-65/h20-21,47-61,65-66H,17-19,22-46H2,1-16H3,(H,80,92)(H,81,95)(H,82,96)/b21-20-/t47?,48-,49?,50?,53+,54?,55?,56-,57-,58-,59-,60-,61-,65-,66-/m0/s1 |
| InChIKey | HTNFBPMZIDEKAW-XMDIYKEVSA-N |
| XLogP | 5.96 |
| TPSA | 288.55 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 105 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1514.83 |
| LogP ≤ 5 | 5.96 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]-12-cyclopentyloxy-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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]-12-cyclopentyloxy-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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 177259025) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-12-cyclopentyloxy-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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]-12-cyclopentyloxy-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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]-12-cyclopentyloxy-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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 CCC(CC)[C@H]1C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](COC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)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(Cl)C(Cl)C2)C(=O)N2C[C@H](OC3CCCC3)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N1C.
What is the InChIKey of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-12-cyclopentyloxy-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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 HTNFBPMZIDEKAW-XMDIYKEVSA-N. The full InChI is InChI=1S/C77H126Cl2N12O14/c1-17-48(5)65-73(101)85(11)43-64(94)86(12)57-27-21-20-24-36-90(72(57)100)60(38-50-30-28-47(4)29-31-50)71(99)84(10)42-62(92)80-56(35-33-49-32-34-54(78)55(79)37-49)69(97)91-41-53(105-52-25-22-23-26-52)39-58(91)68(96)82-77(45-76(6,7)46-77)75(103)89(15)66(51(18-2)19-3)74(102)88(14)59(70(98)83(8)9)40-63(93)87(13)61(44-104-16)67(95)81-65/h20-21,47-61,65-66H,17-19,22-46H2,1-16H3,(H,80,92)(H,81,95)(H,82,96)/b21-20-/t47?,48-,49?,50?,53+,54?,55?,56-,57-,58-,59-,60-,61-,65-,66-/m0/s1.
What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-12-cyclopentyloxy-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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]-12-cyclopentyloxy-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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 1514.83 g/mol, XLogP of 5.96, 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]-12-cyclopentyloxy-8-[2-(3,4-dichlorocyclohexyl)ethyl]-27-(methoxymethyl)-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[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 177259025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 177259025 — identifiers, structure, computed properties (public domain)
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