4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] 1-O-[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-14-methyl-11-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] butanedioate

C39H49NO11 — CID 129183946

IUPAC4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] 1-O-[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-14-methyl-11-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] butanedioate
SMILESCCCCOC(=O)[C@@H](OC(=O)CCC(=O)OC1=CC[C@@]2(O)[C@H](N(C)CC)Cc3ccc(OC(=O)OC(C)(C)C)c4c3[C@@]2(C)[C@H]1O4)c1ccccc1
InChIInChI=1S/C39H49NO11/c1-8-10-22-46-35(43)32(24-14-12-11-13-15-24)49-30(42)19-18-29(41)47-27-20-21-39(45)28(40(7)9-2)23-25-16-17-26(48-36(44)51-37(3,4)5)33-31(25)38(39,6)34(27)50-33/h11-17,20,28,32,34,45H,8-10,18-19,21-23H2,1-7H3/t28-,32+,34+,38+,39-/m1/s1
InChIKeyZSNFZTDTUOSJKH-OTUYKPNDSA-N
MW707.82 g/mol
LogP5.87
Rot. Bonds13

About 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] 1-O-[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-14-methyl-11-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] butanedioate

4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] 1-O-[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-14-methyl-11-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] butanedioate (PubChem CID 129183946) has the molecular formula C39H49NO11 and a molecular weight of 707.82 g/mol. Its IUPAC name is 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] 1-O-[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-14-methyl-11-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] butanedioate.

Molecular Properties

Compound Name4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] 1-O-[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-14-methyl-11-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] butanedioate
PubChem CID129183946
Molecular FormulaC39H49NO11
Molecular Weight707.82 g/mol
Exact Mass707.33
IUPAC Name4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] 1-O-[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-14-methyl-11-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] butanedioate
SMILESCCCCOC(=O)[C@@H](OC(=O)CCC(=O)OC1=CC[C@@]2(O)[C@H](N(C)CC)Cc3ccc(OC(=O)OC(C)(C)C)c4c3[C@@]2(C)[C@H]1O4)c1ccccc1
InChIInChI=1S/C39H49NO11/c1-8-10-22-46-35(43)32(24-14-12-11-13-15-24)49-30(42)19-18-29(41)47-27-20-21-39(45)28(40(7)9-2)23-25-16-17-26(48-36(44)51-37(3,4)5)33-31(25)38(39,6)34(27)50-33/h11-17,20,28,32,34,45H,8-10,18-19,21-23H2,1-7H3/t28-,32+,34+,38+,39-/m1/s1
InChIKeyZSNFZTDTUOSJKH-OTUYKPNDSA-N
XLogP5.87
TPSA147.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.82
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] 1-O-[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-14-methyl-11-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate
CID 129183588
(2S)-2-acetyloxy-4-[(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5,11-dihydroxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid
CID 129211500
bis[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] butanedioate
CID 122671432
[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-hydroxypropanoate
CID 129184349
4-O-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 1-O-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 129211425
[(4S,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxy-2-phenylacetate
CID 140789485
(2S)-2-[(2S)-2-[4-[[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid
CID 129183497
[(1S)-2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethyl] 3-aminopropanoate
CID 129211228
4-[(1S)-2-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid
CID 140789150
(2S)-2-[(2S)-2-[4-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxy-2-phenylacetyl]oxy-2-phenylacetic acid
CID 140789230
[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoyl]amino]propanoate
CID 122681535
4-[(1S)-2-[[(1S,5S,13R,17R)-10,17-dihydroxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid
CID 129184302

Frequently Asked Questions

What is the IUPAC name of 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] 1-O-[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-14-methyl-11-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] butanedioate?
The IUPAC name of 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] 1-O-[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-14-methyl-11-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] butanedioate (CID 129183946) is 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] 1-O-[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-14-methyl-11-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] butanedioate.
What is the SMILES notation for 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] 1-O-[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-14-methyl-11-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] butanedioate?
The canonical SMILES for 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] 1-O-[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-14-methyl-11-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] butanedioate is CCCCOC(=O)[C@@H](OC(=O)CCC(=O)OC1=CC[C@@]2(O)[C@H](N(C)CC)Cc3ccc(OC(=O)OC(C)(C)C)c4c3[C@@]2(C)[C@H]1O4)c1ccccc1.
What is the InChIKey of 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] 1-O-[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-14-methyl-11-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] butanedioate?
The InChIKey is ZSNFZTDTUOSJKH-OTUYKPNDSA-N. The full InChI is InChI=1S/C39H49NO11/c1-8-10-22-46-35(43)32(24-14-12-11-13-15-24)49-30(42)19-18-29(41)47-27-20-21-39(45)28(40(7)9-2)23-25-16-17-26(48-36(44)51-37(3,4)5)33-31(25)38(39,6)34(27)50-33/h11-17,20,28,32,34,45H,8-10,18-19,21-23H2,1-7H3/t28-,32+,34+,38+,39-/m1/s1.
What are the key properties of 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] 1-O-[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-14-methyl-11-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] butanedioate?
4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] 1-O-[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-14-methyl-11-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] butanedioate has a molecular weight of 707.82 g/mol, XLogP of 5.87, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(1S)-2-butoxy-2-oxo-1-phenylethyl] 1-O-[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-14-methyl-11-[(2-methylpropan-2-yl)oxycarbonyloxy]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl] butanedioate is sourced from PubChem (CID 129183946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).