(4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol
C127H150Cl4N4O17 — CID 158058140
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol
SMILESC=C[C@@]1(O)CCO[C@@H]([C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=C)O)cc32)C1.C=C[C@@]1(O)CCO[C@H]([C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=C)O)cc32)C1.C=C[C@]1(O)CCO[C@@H]([C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)O)cc32)C1.C=C[C@]1(O)CCO[C@H]([C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=C)O)cc32)C1
InChIInChI=1S/3C32H38ClNO4.C31H36ClNO5/c3*1-3-32(36)13-14-37-30(17-32)26-9-6-24(26)18-34-19-31(12-4-5-23-15-25(33)8-10-27(23)31)20-38-29-11-7-22(21(2)35)16-28(29)34;1-2-31(36)12-13-37-28(16-31)24-8-5-22(24)17-33-18-30(11-3-4-20-14-23(32)7-9-25(20)30)19-38-27-10-6-21(29(34)35)15-26(27)33/h3*3,7-8,10-11,15-16,24,26,30,35-36H,1-2,4-6,9,12-14,17-20H2;2,6-7,9-10,14-15,22,24,28,36H,1,3-5,8,11-13,16-19H2,(H,34,35)/t24-,26+,30+,31-,32+;24-,26+,30-,31-,32+;24-,26+,30-,31-,32-;22-,24+,28+,30-,31-/m0000/s1
InChIKeyFKHYMXVIMZTXBI-MAGVMHJGSA-N
MW2146.42 g/mol
LogP25.03
Rot. Bonds20
About (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol
(4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol (PubChem CID 158058140) has the molecular formula C127H150Cl4N4O17 and a molecular weight of 2146.42 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol.
Molecular Properties
| Compound Name | (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol |
|---|---|
| PubChem CID | 158058140 |
| Molecular Formula | C127H150Cl4N4O17 |
| Molecular Weight | 2146.42 g/mol |
| Exact Mass | 2142.98 |
| IUPAC Name | (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol |
| SMILES | C=C[C@@]1(O)CCO[C@@H]([C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=C)O)cc32)C1.C=C[C@@]1(O)CCO[C@H]([C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=C)O)cc32)C1.C=C[C@]1(O)CCO[C@@H]([C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)O)cc32)C1.C=C[C@]1(O)CCO[C@H]([C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=C)O)cc32)C1 |
| InChI | InChI=1S/3C32H38ClNO4.C31H36ClNO5/c3*1-3-32(36)13-14-37-30(17-32)26-9-6-24(26)18-34-19-31(12-4-5-23-15-25(33)8-10-27(23)31)20-38-29-11-7-22(21(2)35)16-28(29)34;1-2-31(36)12-13-37-28(16-31)24-8-5-22(24)17-33-18-30(11-3-4-20-14-23(32)7-9-25(20)30)19-38-27-10-6-21(29(34)35)15-26(27)33/h3*3,7-8,10-11,15-16,24,26,30,35-36H,1-2,4-6,9,12-14,17-20H2;2,6-7,9-10,14-15,22,24,28,36H,1,3-5,8,11-13,16-19H2,(H,34,35)/t24-,26+,30+,31-,32+;24-,26+,30-,31-,32+;24-,26+,30-,31-,32-;22-,24+,28+,30-,31-/m0000/s1 |
| InChIKey | FKHYMXVIMZTXBI-MAGVMHJGSA-N |
| XLogP | 25.03 |
| TPSA | 265.71 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 152 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2146.42 |
| LogP ≤ 5 | 25.03 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol?
The IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol (CID 158058140) is (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol.
What is the SMILES notation for (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol?
The canonical SMILES for (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol is C=C[C@@]1(O)CCO[C@@H]([C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=C)O)cc32)C1.C=C[C@@]1(O)CCO[C@H]([C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=C)O)cc32)C1.C=C[C@]1(O)CCO[C@@H]([C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=O)O)cc32)C1.C=C[C@]1(O)CCO[C@H]([C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(C(=C)O)cc32)C1.
What is the InChIKey of (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol?
The InChIKey is FKHYMXVIMZTXBI-MAGVMHJGSA-N. The full InChI is InChI=1S/3C32H38ClNO4.C31H36ClNO5/c3*1-3-32(36)13-14-37-30(17-32)26-9-6-24(26)18-34-19-31(12-4-5-23-15-25(33)8-10-27(23)31)20-38-29-11-7-22(21(2)35)16-28(29)34;1-2-31(36)12-13-37-28(16-31)24-8-5-22(24)17-33-18-30(11-3-4-20-14-23(32)7-9-25(20)30)19-38-27-10-6-21(29(34)35)15-26(27)33/h3*3,7-8,10-11,15-16,24,26,30,35-36H,1-2,4-6,9,12-14,17-20H2;2,6-7,9-10,14-15,22,24,28,36H,1,3-5,8,11-13,16-19H2,(H,34,35)/t24-,26+,30+,31-,32+;24-,26+,30-,31-,32+;24-,26+,30-,31-,32-;22-,24+,28+,30-,31-/m0000/s1.
What are the key properties of (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol?
(4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol has a molecular weight of 2146.42 g/mol, XLogP of 25.03, 20 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-chloro-5'-[[(1R,2R)-2-[(2R,4S)-4-ethenyl-4-hydroxyoxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(2R,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4R)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol;(2S,4S)-2-[(1R,2R)-2-[[(4S)-7-chloro-7'-(1-hydroxyethenyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]-4-ethenyloxan-4-ol is sourced from PubChem (CID 158058140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158058140 — identifiers, structure, computed properties (public domain)
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