[(1R,2S,3R,5R)-2,3-diacetyloxy-5-[2-[(1S,4R,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]cyclohexyl]methyl acetate

About [(1R,2S,3R,5R)-2,3-diacetyloxy-5-[2-[(1S,4R,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]cyclohexyl]methyl acetate

[(1R,2S,3R,5R)-2,3-diacetyloxy-5-[2-[(1S,4R,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]cyclohexyl]methyl acetate (PubChem CID 170277052) has the molecular formula C49H58FNO13 and a molecular weight of 887.99 g/mol. Its IUPAC name is [(1R,2S,3R,5R)-2,3-diacetyloxy-5-[2-[(1S,4R,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]cyclohexyl]methyl acetate.

Molecular Properties

Compound Name	[(1R,2S,3R,5R)-2,3-diacetyloxy-5-[2-[(1S,4R,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]cyclohexyl]methyl acetate
PubChem CID	170277052
Molecular Formula	C49H58FNO13
Molecular Weight	887.99 g/mol
Exact Mass	887.39
IUPAC Name	[(1R,2S,3R,5R)-2,3-diacetyloxy-5-[2-[(1S,4R,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]cyclohexyl]methyl acetate
SMILES	CC(=O)OC[C@H]1C[C@@H](OCC(=O)[C@@]23O[C@@H](c4c(C)ccc(OCc5cccc(N)c5)c4F)O[C@@H]2CC2[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4C(O)C[C@@]23C)C[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChI	InChI=1S/C49H58FNO13/c1-25-10-13-38(60-22-29-8-7-9-32(51)16-29)44(50)42(25)46-63-41-20-36-35-12-11-31-18-33(55)14-15-47(31,5)43(35)37(56)21-48(36,6)49(41,64-46)40(57)24-59-34-17-30(23-58-26(2)52)45(62-28(4)54)39(19-34)61-27(3)53/h7-10,13-16,18,30,34-37,39,41,43,45-46,56H,11-12,17,19-24,51H2,1-6H3/t30-,34-,35+,36?,37?,39-,41-,43?,45+,46+,47+,48+,49-/m1/s1
InChIKey	OOSIJSCNGHMNQS-CXZRDYBQSA-N
XLogP	6.13
TPSA	196.21 Å²
H-Bond Donors	2
H-Bond Acceptors	14
Rotatable Bonds	12
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.99
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5R)-2,3-diacetyloxy-5-[2-[(1S,4R,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]cyclohexyl]methyl acetate?

The IUPAC name of [(1R,2S,3R,5R)-2,3-diacetyloxy-5-[2-[(1S,4R,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]cyclohexyl]methyl acetate (CID 170277052) is [(1R,2S,3R,5R)-2,3-diacetyloxy-5-[2-[(1S,4R,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]cyclohexyl]methyl acetate.

What is the SMILES notation for [(1R,2S,3R,5R)-2,3-diacetyloxy-5-[2-[(1S,4R,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]cyclohexyl]methyl acetate?

The canonical SMILES for [(1R,2S,3R,5R)-2,3-diacetyloxy-5-[2-[(1S,4R,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]cyclohexyl]methyl acetate is CC(=O)OC[C@H]1C[C@@H](OCC(=O)[C@@]23O[C@@H](c4c(C)ccc(OCc5cccc(N)c5)c4F)O[C@@H]2CC2[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4C(O)C[C@@]23C)C[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(1R,2S,3R,5R)-2,3-diacetyloxy-5-[2-[(1S,4R,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]cyclohexyl]methyl acetate?

The InChIKey is OOSIJSCNGHMNQS-CXZRDYBQSA-N. The full InChI is InChI=1S/C49H58FNO13/c1-25-10-13-38(60-22-29-8-7-9-32(51)16-29)44(50)42(25)46-63-41-20-36-35-12-11-31-18-33(55)14-15-47(31,5)43(35)37(56)21-48(36,6)49(41,64-46)40(57)24-59-34-17-30(23-58-26(2)52)45(62-28(4)54)39(19-34)61-27(3)53/h7-10,13-16,18,30,34-37,39,41,43,45-46,56H,11-12,17,19-24,51H2,1-6H3/t30-,34-,35+,36?,37?,39-,41-,43?,45+,46+,47+,48+,49-/m1/s1.

What are the key properties of [(1R,2S,3R,5R)-2,3-diacetyloxy-5-[2-[(1S,4R,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]cyclohexyl]methyl acetate?

Where does this data come from?

All data for [(1R,2S,3R,5R)-2,3-diacetyloxy-5-[2-[(1S,4R,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methylphenyl]-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]cyclohexyl]methyl acetate is sourced from PubChem (CID 170277052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).