methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

C48H65N3O10 — CID 155817167

IUPACmethyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
SMILESCC[C@]12C=CCN3CC[C@@]4(c5cc(NC(=O)CCC(=O)O[C@H]6CC[C@H]7[C@@H]8CC[C@H]9CC(=O)CC[C@]9(C)[C@H]8CC[C@]67C)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32
InChIInChI=1S/C48H65N3O10/c1-8-46-18-9-22-51-23-21-47(40(46)51)33-25-34(36(58-6)26-35(33)50(5)41(47)48(57,43(56)59-7)42(46)60-27(2)52)49-38(54)14-15-39(55)61-37-13-12-31-30-11-10-28-24-29(53)16-19-44(28,3)32(30)17-20-45(31,37)4/h9,18,25-26,28,30-32,37,40-42,57H,8,10-17,19-24H2,1-7H3,(H,49,54)/t28-,30-,31-,32-,37-,40-,41+,42+,44-,45-,46+,47+,48-/m0/s1
InChIKeyQEVYCRSUDADOQY-AURUWDMDSA-N
MW844.06 g/mol
LogP5.88
Rot. Bonds9

About methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (PubChem CID 155817167) has the molecular formula C48H65N3O10 and a molecular weight of 844.06 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
PubChem CID155817167
Molecular FormulaC48H65N3O10
Molecular Weight844.06 g/mol
Exact Mass843.47
IUPAC Namemethyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
SMILESCC[C@]12C=CCN3CC[C@@]4(c5cc(NC(=O)CCC(=O)O[C@H]6CC[C@H]7[C@@H]8CC[C@H]9CC(=O)CC[C@]9(C)[C@H]8CC[C@]67C)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32
InChIInChI=1S/C48H65N3O10/c1-8-46-18-9-22-51-23-21-47(40(46)51)33-25-34(36(58-6)26-35(33)50(5)41(47)48(57,43(56)59-7)42(46)60-27(2)52)49-38(54)14-15-39(55)61-37-13-12-31-30-11-10-28-24-29(53)16-19-44(28,3)32(30)17-20-45(31,37)4/h9,18,25-26,28,30-32,37,40-42,57H,8,10-17,19-24H2,1-7H3,(H,49,54)/t28-,30-,31-,32-,37-,40-,41+,42+,44-,45-,46+,47+,48-/m0/s1
InChIKeyQEVYCRSUDADOQY-AURUWDMDSA-N
XLogP5.88
TPSA161.01 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.06
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (CID 155817167) is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate is CC[C@]12C=CCN3CC[C@@]4(c5cc(NC(=O)CCC(=O)O[C@H]6CC[C@H]7[C@@H]8CC[C@H]9CC(=O)CC[C@]9(C)[C@H]8CC[C@]67C)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32.
What is the InChIKey of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?
The InChIKey is QEVYCRSUDADOQY-AURUWDMDSA-N. The full InChI is InChI=1S/C48H65N3O10/c1-8-46-18-9-22-51-23-21-47(40(46)51)33-25-34(36(58-6)26-35(33)50(5)41(47)48(57,43(56)59-7)42(46)60-27(2)52)49-38(54)14-15-39(55)61-37-13-12-31-30-11-10-28-24-29(53)16-19-44(28,3)32(30)17-20-45(31,37)4/h9,18,25-26,28,30-32,37,40-42,57H,8,10-17,19-24H2,1-7H3,(H,49,54)/t28-,30-,31-,32-,37-,40-,41+,42+,44-,45-,46+,47+,48-/m0/s1.
What are the key properties of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate has a molecular weight of 844.06 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[[4-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate is sourced from PubChem (CID 155817167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).