(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-(3-aminophenyl)phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
C174H189Cl2F2N5O34 — CID 167642581
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-(3-aminophenyl)phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3cc(F)cc(OCc4cccc(N)c4)c3)O[C@]12C(=O)CO.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3cccc(-c4cccc(N)c4)c3)O[C@]12C(=O)CO.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3cccc(OCc4cccc(N)c4)c3Cl)O[C@]12C(=O)CO.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@H](c3cc(F)cc(OCc4cccc(N)c4)c3)O[C@]12C(=O)CO.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@H](c3cccc(OCc4cccc(N)c4)c3Cl)O[C@]12C(=O)CO
InChIInChI=1S/2C35H38ClNO7.2C35H38FNO7.C34H37NO6/c2*1-33-12-11-22(39)14-20(33)9-10-23-25-15-29-35(28(41)17-38,34(25,2)16-26(40)30(23)33)44-32(43-29)24-7-4-8-27(31(24)36)42-18-19-5-3-6-21(37)13-19;2*1-33-9-8-24(39)13-21(33)6-7-26-27-15-30-35(29(41)17-38,34(27,2)16-28(40)31(26)33)44-32(43-30)20-11-22(36)14-25(12-20)42-18-19-4-3-5-23(37)10-19;1-32-12-11-24(37)15-22(32)9-10-25-26-16-29-34(28(39)18-36,33(26,2)17-27(38)30(25)32)41-31(40-29)21-7-3-5-19(13-21)20-6-4-8-23(35)14-20/h2*3-8,11-14,23,25-26,29-30,32,38,40H,9-10,15-18,37H2,1-2H3;2*3-5,8-14,26-28,30-32,38,40H,6-7,15-18,37H2,1-2H3;3-8,11-15,25-27,29-31,36,38H,9-10,16-18,35H2,1-2H3/t23-,25-,26-,29+,30+,32+,33-,34-,35+;23-,25-,26-,29+,30+,32-,33-,34-,35+;26-,27-,28-,30+,31+,32+,33-,34-,35+;26-,27-,28-,30+,31+,32-,33-,34-,35+;25-,26-,27-,29+,30+,31+,32-,33-,34+/m00000/s1
InChIKeyPJKNPPOFQSHQSD-YXHFRPSPSA-N
MW3003.33 g/mol
LogP23.93
Rot. Bonds28
About (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-(3-aminophenyl)phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-(3-aminophenyl)phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 167642581) has the molecular formula C174H189Cl2F2N5O34 and a molecular weight of 3003.33 g/mol. Its IUPAC name is (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-(3-aminophenyl)phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
Molecular Properties
| Compound Name | (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-(3-aminophenyl)phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one |
|---|---|
| PubChem CID | 167642581 |
| Molecular Formula | C174H189Cl2F2N5O34 |
| Molecular Weight | 3003.33 g/mol |
| Exact Mass | 3000.26 |
| IUPAC Name | (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-(3-aminophenyl)phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one |
| SMILES | C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3cc(F)cc(OCc4cccc(N)c4)c3)O[C@]12C(=O)CO.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3cccc(-c4cccc(N)c4)c3)O[C@]12C(=O)CO.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3cccc(OCc4cccc(N)c4)c3Cl)O[C@]12C(=O)CO.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@H](c3cc(F)cc(OCc4cccc(N)c4)c3)O[C@]12C(=O)CO.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@H](c3cccc(OCc4cccc(N)c4)c3Cl)O[C@]12C(=O)CO |
| InChI | InChI=1S/2C35H38ClNO7.2C35H38FNO7.C34H37NO6/c2*1-33-12-11-22(39)14-20(33)9-10-23-25-15-29-35(28(41)17-38,34(25,2)16-26(40)30(23)33)44-32(43-29)24-7-4-8-27(31(24)36)42-18-19-5-3-6-21(37)13-19;2*1-33-9-8-24(39)13-21(33)6-7-26-27-15-30-35(29(41)17-38,34(27,2)16-28(40)31(26)33)44-32(43-30)20-11-22(36)14-25(12-20)42-18-19-4-3-5-23(37)10-19;1-32-12-11-24(37)15-22(32)9-10-25-26-16-29-34(28(39)18-36,33(26,2)17-27(38)30(25)32)41-31(40-29)21-7-3-5-19(13-21)20-6-4-8-23(35)14-20/h2*3-8,11-14,23,25-26,29-30,32,38,40H,9-10,15-18,37H2,1-2H3;2*3-5,8-14,26-28,30-32,38,40H,6-7,15-18,37H2,1-2H3;3-8,11-15,25-27,29-31,36,38H,9-10,16-18,35H2,1-2H3/t23-,25-,26-,29+,30+,32+,33-,34-,35+;23-,25-,26-,29+,30+,32-,33-,34-,35+;26-,27-,28-,30+,31+,32+,33-,34-,35+;26-,27-,28-,30+,31+,32-,33-,34-,35+;25-,26-,27-,29+,30+,31+,32-,33-,34+/m00000/s1 |
| InChIKey | PJKNPPOFQSHQSD-YXHFRPSPSA-N |
| XLogP | 23.93 |
| TPSA | 632.32 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 217 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3003.33 |
| LogP ≤ 5 | 23.93 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 39 |
Frequently Asked Questions
What is the IUPAC name of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-(3-aminophenyl)phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-(3-aminophenyl)phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 167642581) is (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-(3-aminophenyl)phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-(3-aminophenyl)phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-(3-aminophenyl)phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3cc(F)cc(OCc4cccc(N)c4)c3)O[C@]12C(=O)CO.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3cccc(-c4cccc(N)c4)c3)O[C@]12C(=O)CO.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3cccc(OCc4cccc(N)c4)c3Cl)O[C@]12C(=O)CO.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@H](c3cc(F)cc(OCc4cccc(N)c4)c3)O[C@]12C(=O)CO.C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@H](c3cccc(OCc4cccc(N)c4)c3Cl)O[C@]12C(=O)CO.
What is the InChIKey of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-(3-aminophenyl)phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is PJKNPPOFQSHQSD-YXHFRPSPSA-N. The full InChI is InChI=1S/2C35H38ClNO7.2C35H38FNO7.C34H37NO6/c2*1-33-12-11-22(39)14-20(33)9-10-23-25-15-29-35(28(41)17-38,34(25,2)16-26(40)30(23)33)44-32(43-29)24-7-4-8-27(31(24)36)42-18-19-5-3-6-21(37)13-19;2*1-33-9-8-24(39)13-21(33)6-7-26-27-15-30-35(29(41)17-38,34(27,2)16-28(40)31(26)33)44-32(43-30)20-11-22(36)14-25(12-20)42-18-19-4-3-5-23(37)10-19;1-32-12-11-24(37)15-22(32)9-10-25-26-16-29-34(28(39)18-36,33(26,2)17-27(38)30(25)32)41-31(40-29)21-7-3-5-19(13-21)20-6-4-8-23(35)14-20/h2*3-8,11-14,23,25-26,29-30,32,38,40H,9-10,15-18,37H2,1-2H3;2*3-5,8-14,26-28,30-32,38,40H,6-7,15-18,37H2,1-2H3;3-8,11-15,25-27,29-31,36,38H,9-10,16-18,35H2,1-2H3/t23-,25-,26-,29+,30+,32+,33-,34-,35+;23-,25-,26-,29+,30+,32-,33-,34-,35+;26-,27-,28-,30+,31+,32+,33-,34-,35+;26-,27-,28-,30+,31+,32-,33-,34-,35+;25-,26-,27-,29+,30+,31+,32-,33-,34+/m00000/s1.
What are the key properties of (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-(3-aminophenyl)phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-(3-aminophenyl)phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 3003.33 g/mol, XLogP of 23.93, 28 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-chlorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-5-fluorophenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-(3-aminophenyl)phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 167642581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 167642581 — identifiers, structure, computed properties (public domain)
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