[(1R,7R,9R,12R,13S,16R,17S,20S)-1,7-bis(hydroxyiminomethyl)-12,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3,5-dioxo-4-phenyl-2,4,6-triazapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate

C37H53N5O6 — CID 125124526

IUPAC[(1R,7R,9R,12R,13S,16R,17S,20S)-1,7-bis(hydroxyiminomethyl)-12,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3,5-dioxo-4-phenyl-2,4,6-triazapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@@]3(C=NO)n3c(=O)n(-c4ccccc4)c(=O)n3[C@]2(C=NO)C1
InChIInChI=1S/C37H53N5O6/c1-24(2)11-10-12-25(3)29-15-16-30-34(29,5)19-18-31-35(6)20-17-28(48-26(4)43)21-36(35,22-38-46)41-32(44)40(27-13-8-7-9-14-27)33(45)42(41)37(30,31)23-39-47/h7-9,13-14,22-25,28-31,46-47H,10-12,15-21H2,1-6H3/t25-,28-,29+,30+,31+,34-,35-,36+,37-/m1/s1
InChIKeyCUBIMIXUCPDXCR-KONXTBEFSA-N
MW663.86 g/mol
LogP6.15
Rot. Bonds9

About [(1R,7R,9R,12R,13S,16R,17S,20S)-1,7-bis(hydroxyiminomethyl)-12,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3,5-dioxo-4-phenyl-2,4,6-triazapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate

[(1R,7R,9R,12R,13S,16R,17S,20S)-1,7-bis(hydroxyiminomethyl)-12,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3,5-dioxo-4-phenyl-2,4,6-triazapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate (PubChem CID 125124526) has the molecular formula C37H53N5O6 and a molecular weight of 663.86 g/mol. Its IUPAC name is [(1R,7R,9R,12R,13S,16R,17S,20S)-1,7-bis(hydroxyiminomethyl)-12,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3,5-dioxo-4-phenyl-2,4,6-triazapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate.

Molecular Properties

Compound Name[(1R,7R,9R,12R,13S,16R,17S,20S)-1,7-bis(hydroxyiminomethyl)-12,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3,5-dioxo-4-phenyl-2,4,6-triazapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate
PubChem CID125124526
Molecular FormulaC37H53N5O6
Molecular Weight663.86 g/mol
Exact Mass663.40
IUPAC Name[(1R,7R,9R,12R,13S,16R,17S,20S)-1,7-bis(hydroxyiminomethyl)-12,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3,5-dioxo-4-phenyl-2,4,6-triazapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@@]3(C=NO)n3c(=O)n(-c4ccccc4)c(=O)n3[C@]2(C=NO)C1
InChIInChI=1S/C37H53N5O6/c1-24(2)11-10-12-25(3)29-15-16-30-34(29,5)19-18-31-35(6)20-17-28(48-26(4)43)21-36(35,22-38-46)41-32(44)40(27-13-8-7-9-14-27)33(45)42(41)37(30,31)23-39-47/h7-9,13-14,22-25,28-31,46-47H,10-12,15-21H2,1-6H3/t25-,28-,29+,30+,31+,34-,35-,36+,37-/m1/s1
InChIKeyCUBIMIXUCPDXCR-KONXTBEFSA-N
XLogP6.15
TPSA140.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.86
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1R,7R,9R,12R,13S,16R,17S,20S)-1,7-bis(hydroxyiminomethyl)-12,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3,5-dioxo-4-phenyl-2,4,6-triazapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate with MolForge

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Related Compounds

[(1R,2R,5R,6R,9R,10R,13S,15R)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate
CID 58114872
[(1R,3S,4R,6S,8S,11R,12R,15R,16R,19R)-11,15-dimethyl-16-[(2R)-6-methylheptan-2-yl]-2,5-dioxahexacyclo[10.7.0.01,3.04,6.06,11.015,19]nonadecan-8-yl] acetate
CID 102469208
[(3S,5S,6Z,8R,9R,10R,13R,14S,17S)-5-hydroxy-6-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11944709
[(3S,5R,8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 9496825
[(3S,5R,8R,9R,10R,13R,14R,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11944566
[(2R,6R,9R,10R,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] propanoate
CID 134472974
[(3S,5R,8R,9R,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11890430
[(8R)-8-[(1S,2R,5R,6R,9R,10R,13R,15S)-13-hydroxy-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosa-11,21-dien-5-yl]-2-methylnonan-2-yl] acetate
CID 10032117
[(3S,5R,6R,9S,10R,13R,14R,17R)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 15024158
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-azido-6-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 156579184
[(3R,7S,8S,9S,10S,13R,14R,17S)-3-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
CID 125031914
[(1R,2R,5R,7R,9S,10S,11S,12R,15S,16R)-10-hydroxy-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate
CID 125031557

Frequently Asked Questions

What is the IUPAC name of [(1R,7R,9R,12R,13S,16R,17S,20S)-1,7-bis(hydroxyiminomethyl)-12,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3,5-dioxo-4-phenyl-2,4,6-triazapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate?
The IUPAC name of [(1R,7R,9R,12R,13S,16R,17S,20S)-1,7-bis(hydroxyiminomethyl)-12,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3,5-dioxo-4-phenyl-2,4,6-triazapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate (CID 125124526) is [(1R,7R,9R,12R,13S,16R,17S,20S)-1,7-bis(hydroxyiminomethyl)-12,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3,5-dioxo-4-phenyl-2,4,6-triazapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate.
What is the SMILES notation for [(1R,7R,9R,12R,13S,16R,17S,20S)-1,7-bis(hydroxyiminomethyl)-12,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3,5-dioxo-4-phenyl-2,4,6-triazapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate?
The canonical SMILES for [(1R,7R,9R,12R,13S,16R,17S,20S)-1,7-bis(hydroxyiminomethyl)-12,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3,5-dioxo-4-phenyl-2,4,6-triazapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@@]3(C=NO)n3c(=O)n(-c4ccccc4)c(=O)n3[C@]2(C=NO)C1.
What is the InChIKey of [(1R,7R,9R,12R,13S,16R,17S,20S)-1,7-bis(hydroxyiminomethyl)-12,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3,5-dioxo-4-phenyl-2,4,6-triazapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate?
The InChIKey is CUBIMIXUCPDXCR-KONXTBEFSA-N. The full InChI is InChI=1S/C37H53N5O6/c1-24(2)11-10-12-25(3)29-15-16-30-34(29,5)19-18-31-35(6)20-17-28(48-26(4)43)21-36(35,22-38-46)41-32(44)40(27-13-8-7-9-14-27)33(45)42(41)37(30,31)23-39-47/h7-9,13-14,22-25,28-31,46-47H,10-12,15-21H2,1-6H3/t25-,28-,29+,30+,31+,34-,35-,36+,37-/m1/s1.
What are the key properties of [(1R,7R,9R,12R,13S,16R,17S,20S)-1,7-bis(hydroxyiminomethyl)-12,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3,5-dioxo-4-phenyl-2,4,6-triazapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate?
[(1R,7R,9R,12R,13S,16R,17S,20S)-1,7-bis(hydroxyiminomethyl)-12,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3,5-dioxo-4-phenyl-2,4,6-triazapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate has a molecular weight of 663.86 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7R,9R,12R,13S,16R,17S,20S)-1,7-bis(hydroxyiminomethyl)-12,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3,5-dioxo-4-phenyl-2,4,6-triazapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate is sourced from PubChem (CID 125124526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).