1-[(1S,4R,6R,8S,9S,11S,13R)-6-[5-[(2-aminophenyl)methoxy]-2-methoxyphenyl]-11,16-dihydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone

C36H43NO8 — CID 165145041

IUPAC1-[(1S,4R,6R,8S,9S,11S,13R)-6-[5-[(2-aminophenyl)methoxy]-2-methoxyphenyl]-11,16-dihydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone
SMILESCOc1ccc(OCc2ccccc2N)cc1[C@@H]1O[C@@H]2CC3[C@@H]4CCC5=CC(O)C=C[C@]5(C)C4C(O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIInChI=1S/C36H43NO8/c1-34-13-12-22(39)14-21(34)8-10-24-26-16-31-36(30(41)18-38,35(26,2)17-28(40)32(24)34)45-33(44-31)25-15-23(9-11-29(25)42-3)43-19-20-6-4-5-7-27(20)37/h4-7,9,11-15,22,24,26,28,31-33,38-40H,8,10,16-19,37H2,1-3H3/t22?,24-,26?,28?,31+,32?,33+,34-,35-,36+/m0/s1
InChIKeyCSBYUSCILHOOOA-CLIBKLJASA-N
MW617.74 g/mol
LogP4.25
Rot. Bonds7

About 1-[(1S,4R,6R,8S,9S,11S,13R)-6-[5-[(2-aminophenyl)methoxy]-2-methoxyphenyl]-11,16-dihydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone

1-[(1S,4R,6R,8S,9S,11S,13R)-6-[5-[(2-aminophenyl)methoxy]-2-methoxyphenyl]-11,16-dihydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone (PubChem CID 165145041) has the molecular formula C36H43NO8 and a molecular weight of 617.74 g/mol. Its IUPAC name is 1-[(1S,4R,6R,8S,9S,11S,13R)-6-[5-[(2-aminophenyl)methoxy]-2-methoxyphenyl]-11,16-dihydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1S,4R,6R,8S,9S,11S,13R)-6-[5-[(2-aminophenyl)methoxy]-2-methoxyphenyl]-11,16-dihydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone
PubChem CID165145041
Molecular FormulaC36H43NO8
Molecular Weight617.74 g/mol
Exact Mass617.30
IUPAC Name1-[(1S,4R,6R,8S,9S,11S,13R)-6-[5-[(2-aminophenyl)methoxy]-2-methoxyphenyl]-11,16-dihydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone
SMILESCOc1ccc(OCc2ccccc2N)cc1[C@@H]1O[C@@H]2CC3[C@@H]4CCC5=CC(O)C=C[C@]5(C)C4C(O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIInChI=1S/C36H43NO8/c1-34-13-12-22(39)14-21(34)8-10-24-26-16-31-36(30(41)18-38,35(26,2)17-28(40)32(24)34)45-33(44-31)25-15-23(9-11-29(25)42-3)43-19-20-6-4-5-7-27(20)37/h4-7,9,11-15,22,24,26,28,31-33,38-40H,8,10,16-19,37H2,1-3H3/t22?,24-,26?,28?,31+,32?,33+,34-,35-,36+/m0/s1
InChIKeyCSBYUSCILHOOOA-CLIBKLJASA-N
XLogP4.25
TPSA140.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.74
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(1S,4R,6R,8S,9S,11S,13R)-6-[5-[(2-aminophenyl)methoxy]-2-methoxyphenyl]-11,16-dihydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,6R,8S,9S,11S,13R)-6-[5-[(2-aminophenyl)methoxy]-2-methoxyphenyl]-11,16-dihydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(1S,4R,6R,8S,9S,11S,13R)-6-[5-[(2-aminophenyl)methoxy]-2-methoxyphenyl]-11,16-dihydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone (CID 165145041) is 1-[(1S,4R,6R,8S,9S,11S,13R)-6-[5-[(2-aminophenyl)methoxy]-2-methoxyphenyl]-11,16-dihydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1S,4R,6R,8S,9S,11S,13R)-6-[5-[(2-aminophenyl)methoxy]-2-methoxyphenyl]-11,16-dihydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(1S,4R,6R,8S,9S,11S,13R)-6-[5-[(2-aminophenyl)methoxy]-2-methoxyphenyl]-11,16-dihydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone is COc1ccc(OCc2ccccc2N)cc1[C@@H]1O[C@@H]2CC3[C@@H]4CCC5=CC(O)C=C[C@]5(C)C4C(O)C[C@]3(C)[C@]2(C(=O)CO)O1.
What is the InChIKey of 1-[(1S,4R,6R,8S,9S,11S,13R)-6-[5-[(2-aminophenyl)methoxy]-2-methoxyphenyl]-11,16-dihydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone?
The InChIKey is CSBYUSCILHOOOA-CLIBKLJASA-N. The full InChI is InChI=1S/C36H43NO8/c1-34-13-12-22(39)14-21(34)8-10-24-26-16-31-36(30(41)18-38,35(26,2)17-28(40)32(24)34)45-33(44-31)25-15-23(9-11-29(25)42-3)43-19-20-6-4-5-7-27(20)37/h4-7,9,11-15,22,24,26,28,31-33,38-40H,8,10,16-19,37H2,1-3H3/t22?,24-,26?,28?,31+,32?,33+,34-,35-,36+/m0/s1.
What are the key properties of 1-[(1S,4R,6R,8S,9S,11S,13R)-6-[5-[(2-aminophenyl)methoxy]-2-methoxyphenyl]-11,16-dihydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone?
1-[(1S,4R,6R,8S,9S,11S,13R)-6-[5-[(2-aminophenyl)methoxy]-2-methoxyphenyl]-11,16-dihydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone has a molecular weight of 617.74 g/mol, XLogP of 4.25, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,6R,8S,9S,11S,13R)-6-[5-[(2-aminophenyl)methoxy]-2-methoxyphenyl]-11,16-dihydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone is sourced from PubChem (CID 165145041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).