(1S,13R,14S,18S,19S,22S)-22-hydroxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[17.2.1.01,13.02,10.04,8.014,18]docosa-2,4(8),9-triene-11,21-dione

C26H25NO9 — CID 11598451

IUPAC(1S,13R,14S,18S,19S,22S)-22-hydroxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[17.2.1.01,13.02,10.04,8.014,18]docosa-2,4(8),9-triene-11,21-dione
SMILESCOc1ccc(CN2C(=O)c3cc4c(cc3[C@]35C(=O)O[C@H]([C@H]6OC(C)(C)O[C@H]6[C@H]23)[C@H]5O)OCO4)cc1
InChIInChI=1S/C26H25NO9/c1-25(2)35-18-19(36-25)21-26(22(28)20(18)34-24(26)30)15-9-17-16(32-11-33-17)8-14(15)23(29)27(21)10-12-4-6-13(31-3)7-5-12/h4-9,18-22,28H,10-11H2,1-3H3/t18-,19+,20+,21-,22+,26-/m0/s1
InChIKeyRQPHSPIRGNGQMX-RQLXLGDXSA-N
MW495.48 g/mol
LogP1.51
Rot. Bonds3

About (1S,13R,14S,18S,19S,22S)-22-hydroxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[17.2.1.01,13.02,10.04,8.014,18]docosa-2,4(8),9-triene-11,21-dione

(1S,13R,14S,18S,19S,22S)-22-hydroxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[17.2.1.01,13.02,10.04,8.014,18]docosa-2,4(8),9-triene-11,21-dione (PubChem CID 11598451) has the molecular formula C26H25NO9 and a molecular weight of 495.48 g/mol. Its IUPAC name is (1S,13R,14S,18S,19S,22S)-22-hydroxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[17.2.1.01,13.02,10.04,8.014,18]docosa-2,4(8),9-triene-11,21-dione.

Molecular Properties

Compound Name(1S,13R,14S,18S,19S,22S)-22-hydroxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[17.2.1.01,13.02,10.04,8.014,18]docosa-2,4(8),9-triene-11,21-dione
PubChem CID11598451
Molecular FormulaC26H25NO9
Molecular Weight495.48 g/mol
Exact Mass495.15
IUPAC Name(1S,13R,14S,18S,19S,22S)-22-hydroxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[17.2.1.01,13.02,10.04,8.014,18]docosa-2,4(8),9-triene-11,21-dione
SMILESCOc1ccc(CN2C(=O)c3cc4c(cc3[C@]35C(=O)O[C@H]([C@H]6OC(C)(C)O[C@H]6[C@H]23)[C@H]5O)OCO4)cc1
InChIInChI=1S/C26H25NO9/c1-25(2)35-18-19(36-25)21-26(22(28)20(18)34-24(26)30)15-9-17-16(32-11-33-17)8-14(15)23(29)27(21)10-12-4-6-13(31-3)7-5-12/h4-9,18-22,28H,10-11H2,1-3H3/t18-,19+,20+,21-,22+,26-/m0/s1
InChIKeyRQPHSPIRGNGQMX-RQLXLGDXSA-N
XLogP1.51
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1S,13R,14S,18S,19S,22S)-22-hydroxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[17.2.1.01,13.02,10.04,8.014,18]docosa-2,4(8),9-triene-11,21-dione with MolForge

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Related Compounds

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(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
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7-[(4-methoxyphenyl)methyl]-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one
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(1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
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Frequently Asked Questions

What is the IUPAC name of (1S,13R,14S,18S,19S,22S)-22-hydroxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[17.2.1.01,13.02,10.04,8.014,18]docosa-2,4(8),9-triene-11,21-dione?
The IUPAC name of (1S,13R,14S,18S,19S,22S)-22-hydroxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[17.2.1.01,13.02,10.04,8.014,18]docosa-2,4(8),9-triene-11,21-dione (CID 11598451) is (1S,13R,14S,18S,19S,22S)-22-hydroxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[17.2.1.01,13.02,10.04,8.014,18]docosa-2,4(8),9-triene-11,21-dione.
What is the SMILES notation for (1S,13R,14S,18S,19S,22S)-22-hydroxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[17.2.1.01,13.02,10.04,8.014,18]docosa-2,4(8),9-triene-11,21-dione?
The canonical SMILES for (1S,13R,14S,18S,19S,22S)-22-hydroxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[17.2.1.01,13.02,10.04,8.014,18]docosa-2,4(8),9-triene-11,21-dione is COc1ccc(CN2C(=O)c3cc4c(cc3[C@]35C(=O)O[C@H]([C@H]6OC(C)(C)O[C@H]6[C@H]23)[C@H]5O)OCO4)cc1.
What is the InChIKey of (1S,13R,14S,18S,19S,22S)-22-hydroxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[17.2.1.01,13.02,10.04,8.014,18]docosa-2,4(8),9-triene-11,21-dione?
The InChIKey is RQPHSPIRGNGQMX-RQLXLGDXSA-N. The full InChI is InChI=1S/C26H25NO9/c1-25(2)35-18-19(36-25)21-26(22(28)20(18)34-24(26)30)15-9-17-16(32-11-33-17)8-14(15)23(29)27(21)10-12-4-6-13(31-3)7-5-12/h4-9,18-22,28H,10-11H2,1-3H3/t18-,19+,20+,21-,22+,26-/m0/s1.
What are the key properties of (1S,13R,14S,18S,19S,22S)-22-hydroxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[17.2.1.01,13.02,10.04,8.014,18]docosa-2,4(8),9-triene-11,21-dione?
(1S,13R,14S,18S,19S,22S)-22-hydroxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[17.2.1.01,13.02,10.04,8.014,18]docosa-2,4(8),9-triene-11,21-dione has a molecular weight of 495.48 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,14S,18S,19S,22S)-22-hydroxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[17.2.1.01,13.02,10.04,8.014,18]docosa-2,4(8),9-triene-11,21-dione is sourced from PubChem (CID 11598451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).