[(13R,14S,18R,19S)-9-acetyloxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-11-oxo-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-19-yl] acetate

C29H29NO10 — CID 11049928

IUPAC[(13R,14S,18R,19S)-9-acetyloxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-11-oxo-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-19-yl] acetate
SMILESCOc1ccc(CN2C(=O)c3c(cc4c(c3OC(C)=O)OCO4)C3=C[C@H](OC(C)=O)[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1
InChIInChI=1S/C29H29NO10/c1-14(31)37-21-11-19-18-10-20-24(36-13-35-20)26(38-15(2)32)22(18)28(33)30(12-16-6-8-17(34-5)9-7-16)23(19)27-25(21)39-29(3,4)40-27/h6-11,21,23,25,27H,12-13H2,1-5H3/t21-,23+,25+,27-/m0/s1
InChIKeyNNJQAWSGLWGEQT-BBVYRSAVSA-N
MW551.55 g/mol
LogP3.22
Rot. Bonds5

About [(13R,14S,18R,19S)-9-acetyloxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-11-oxo-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-19-yl] acetate

[(13R,14S,18R,19S)-9-acetyloxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-11-oxo-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-19-yl] acetate (PubChem CID 11049928) has the molecular formula C29H29NO10 and a molecular weight of 551.55 g/mol. Its IUPAC name is [(13R,14S,18R,19S)-9-acetyloxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-11-oxo-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-19-yl] acetate.

Molecular Properties

Compound Name[(13R,14S,18R,19S)-9-acetyloxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-11-oxo-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-19-yl] acetate
PubChem CID11049928
Molecular FormulaC29H29NO10
Molecular Weight551.55 g/mol
Exact Mass551.18
IUPAC Name[(13R,14S,18R,19S)-9-acetyloxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-11-oxo-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-19-yl] acetate
SMILESCOc1ccc(CN2C(=O)c3c(cc4c(c3OC(C)=O)OCO4)C3=C[C@H](OC(C)=O)[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1
InChIInChI=1S/C29H29NO10/c1-14(31)37-21-11-19-18-10-20-24(36-13-35-20)26(38-15(2)32)22(18)28(33)30(12-16-6-8-17(34-5)9-7-16)23(19)27-25(21)39-29(3,4)40-27/h6-11,21,23,25,27H,12-13H2,1-5H3/t21-,23+,25+,27-/m0/s1
InChIKeyNNJQAWSGLWGEQT-BBVYRSAVSA-N
XLogP3.22
TPSA119.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.55
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(13R,14S,18R,19S)-9-acetyloxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-11-oxo-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-19-yl] acetate with MolForge

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Related Compounds

[(3aR,4S,7S,7aS)-6-[6-(diethylcarbamoyl)-7-methoxy-1,3-benzodioxol-5-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
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(2S,3R,4S,4aR)-5-benzyl-2,3,4-trihydroxy-7-phenylmethoxy-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one
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(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
[(2S,3R,4S)-3,4,7-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate
CID 164831475
[(1R,2S,3S,4S,4aR,11bR)-2,3,4-triacetyloxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate
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ethyl 2-[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-7-(2-ethoxy-2-oxoethoxy)-6-oxo-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-5-yl]acetate;ethyl 2-[[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl]oxy]acetate
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ethyl 2-[(3R,4S,4aR)-3,4-diacetyloxy-7-(2-ethoxy-2-oxoethoxy)-6-oxo-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-5-yl]acetate
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(4R)-4-[(1R)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 90423794
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[(14R,18S,19R)-9-methoxy-16,16-dimethyl-11-oxo-20-phenylsulfanyl-5,7,12,15,17-pentaoxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2,4(8),9-tetraen-19-yl] acetate
CID 11016699

Frequently Asked Questions

What is the IUPAC name of [(13R,14S,18R,19S)-9-acetyloxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-11-oxo-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-19-yl] acetate?
The IUPAC name of [(13R,14S,18R,19S)-9-acetyloxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-11-oxo-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-19-yl] acetate (CID 11049928) is [(13R,14S,18R,19S)-9-acetyloxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-11-oxo-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-19-yl] acetate.
What is the SMILES notation for [(13R,14S,18R,19S)-9-acetyloxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-11-oxo-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-19-yl] acetate?
The canonical SMILES for [(13R,14S,18R,19S)-9-acetyloxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-11-oxo-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-19-yl] acetate is COc1ccc(CN2C(=O)c3c(cc4c(c3OC(C)=O)OCO4)C3=C[C@H](OC(C)=O)[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1.
What is the InChIKey of [(13R,14S,18R,19S)-9-acetyloxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-11-oxo-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-19-yl] acetate?
The InChIKey is NNJQAWSGLWGEQT-BBVYRSAVSA-N. The full InChI is InChI=1S/C29H29NO10/c1-14(31)37-21-11-19-18-10-20-24(36-13-35-20)26(38-15(2)32)22(18)28(33)30(12-16-6-8-17(34-5)9-7-16)23(19)27-25(21)39-29(3,4)40-27/h6-11,21,23,25,27H,12-13H2,1-5H3/t21-,23+,25+,27-/m0/s1.
What are the key properties of [(13R,14S,18R,19S)-9-acetyloxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-11-oxo-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-19-yl] acetate?
[(13R,14S,18R,19S)-9-acetyloxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-11-oxo-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-19-yl] acetate has a molecular weight of 551.55 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(13R,14S,18R,19S)-9-acetyloxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-11-oxo-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-19-yl] acetate is sourced from PubChem (CID 11049928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).