(1S,2S,4R,6R,8S,9S,11S,12S,13R)-8-[2-(4-amino-2-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C218H272F3N7O42 — CID 158862062

About (1S,2S,4R,6R,8S,9S,11S,12S,13R)-8-[2-(4-amino-2-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-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)-8-[2-(4-amino-2-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 158862062) has the molecular formula C218H272F3N7O42 and a molecular weight of 3719.57 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-8-[2-(4-amino-2-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-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,6R,8S,9S,11S,12S,13R)-8-[2-(4-amino-2-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 158862062
• Molecular Formula: C218H272F3N7O42
• Molecular Weight: 3719.57 g/mol
• Exact Mass: 3716.93
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-8-[2-(4-amino-2-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(N)cc2)O1.CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(N)c(F)c2)O1.CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(N)cc2)O1.CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(N)cc2F)O1.CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(NC)cc2)O1.CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(N)c(F)c2)O1.CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(N)cc2)O1
• InChI: InChI=1S/C32H41NO6.3C31H38FNO6.3C31H39NO6/c1-5-6-28-38-27-16-24-23-12-7-19-15-21(34)13-14-30(19,2)29(23)25(35)17-31(24,3)32(27,39-28)26(36)18-37-22-10-8-20(33-4)9-11-22;2*1-4-5-27-38-26-14-21-20-8-6-17-12-18(34)10-11-29(17,2)28(20)24(35)15-30(21,3)31(26,39-27)25(36)16-37-19-7-9-23(33)22(32)13-19;1-4-5-27-38-26-14-21-20-8-6-17-12-19(34)10-11-29(17,2)28(20)23(35)15-30(21,3)31(26,39-27)25(36)16-37-24-9-7-18(33)13-22(24)32;3*1-4-5-27-37-26-15-23-22-11-6-18-14-20(33)12-13-29(18,2)28(22)24(34)16-30(23,3)31(26,38-27)25(35)17-36-21-9-7-19(32)8-10-21/h8-11,13-15,23-25,27-29,33,35H,5-7,12,16-18H2,1-4H3;2*7,9-13,20-21,24,26-28,35H,4-6,8,14-16,33H2,1-3H3;7,9-13,20-21,23,26-28,35H,4-6,8,14-16,33H2,1-3H3;3*7-10,12-14,22-24,26-28,34H,4-6,11,15-17,32H2,1-3H3/t23-,24-,25-,27+,28+,29+,30-,31-,32+;20-,21-,24-,26+,27+,28+,29-,30-,31+;20-,21-,24-,26+,27-,28+,29-,30-,31+;20-,21-,23-,26+,27+,28+,29-,30-,31+;22-,23-,24-,26+,27?,28+,29-,30-,31+;22-,23-,24-,26+,27+,28+,29-,30-,31+;22-,23-,24-,26+,27-,28+,29-,30-,31+/m0000000/s1
• InChIKey: JATWQEIIJRCOIZ-ILYGLWTBSA-N
• XLogP: 31.58
• TPSA: 742.57 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 49
• Rotatable Bonds: 43
• Heavy Atoms: 270
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3719.57
LogP ≤ 5	31.58
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	49

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-8-[2-(4-amino-2-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-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,6R,8S,9S,11S,12S,13R)-8-[2-(4-amino-2-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 158862062) is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-8-[2-(4-amino-2-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-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,6R,8S,9S,11S,12S,13R)-8-[2-(4-amino-2-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-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,6R,8S,9S,11S,12S,13R)-8-[2-(4-amino-2-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(N)cc2)O1.CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(N)c(F)c2)O1.CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(N)cc2)O1.CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(N)cc2F)O1.CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(NC)cc2)O1.CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(N)c(F)c2)O1.CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(N)cc2)O1.

What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-8-[2-(4-amino-2-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is JATWQEIIJRCOIZ-ILYGLWTBSA-N. The full InChI is InChI=1S/C32H41NO6.3C31H38FNO6.3C31H39NO6/c1-5-6-28-38-27-16-24-23-12-7-19-15-21(34)13-14-30(19,2)29(23)25(35)17-31(24,3)32(27,39-28)26(36)18-37-22-10-8-20(33-4)9-11-22;2*1-4-5-27-38-26-14-21-20-8-6-17-12-18(34)10-11-29(17,2)28(20)24(35)15-30(21,3)31(26,39-27)25(36)16-37-19-7-9-23(33)22(32)13-19;1-4-5-27-38-26-14-21-20-8-6-17-12-19(34)10-11-29(17,2)28(20)23(35)15-30(21,3)31(26,39-27)25(36)16-37-24-9-7-18(33)13-22(24)32;3*1-4-5-27-37-26-15-23-22-11-6-18-14-20(33)12-13-29(18,2)28(22)24(34)16-30(23,3)31(26,38-27)25(35)17-36-21-9-7-19(32)8-10-21/h8-11,13-15,23-25,27-29,33,35H,5-7,12,16-18H2,1-4H3;2*7,9-13,20-21,24,26-28,35H,4-6,8,14-16,33H2,1-3H3;7,9-13,20-21,23,26-28,35H,4-6,8,14-16,33H2,1-3H3;3*7-10,12-14,22-24,26-28,34H,4-6,11,15-17,32H2,1-3H3/t23-,24-,25-,27+,28+,29+,30-,31-,32+;20-,21-,24-,26+,27+,28+,29-,30-,31+;20-,21-,24-,26+,27-,28+,29-,30-,31+;20-,21-,23-,26+,27+,28+,29-,30-,31+;22-,23-,24-,26+,27?,28+,29-,30-,31+;22-,23-,24-,26+,27+,28+,29-,30-,31+;22-,23-,24-,26+,27-,28+,29-,30-,31+/m0000000/s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-8-[2-(4-amino-2-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-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)-8-[2-(4-amino-2-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 3719.57 g/mol, XLogP of 31.58, 43 rotatable bonds, 14 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6R,8S,9S,11S,12S,13R)-8-[2-(4-amino-2-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-amino-3-fluorophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-(4-aminophenoxy)acetyl]-11-hydroxy-9,13-dimethyl-6-propyl-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)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 158862062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).