[(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

C39H53N3O5 — CID 10032117

IUPAC[(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
SMILESCC(=O)OC(C)(C)CCCCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O)C=C[C@]12C)n1c(=O)n(-c2ccccc2)c(=O)n13
InChIInChI=1S/C39H53N3O5/c1-26(13-9-8-12-20-35(3,4)47-27(2)43)30-16-17-31-36(30,5)21-19-32-37(6)22-18-29(44)25-38(37)23-24-39(31,32)42-34(46)40(33(45)41(38)42)28-14-10-7-11-15-28/h7,10-11,14-15,18,22-24,26,29-32,44H,8-9,12-13,16-17,19-21,25H2,1-6H3/t26-,29+,30-,31-,32-,36-,37-,38-,39+/m1/s1
InChIKeyJOBHERZPRFWPHB-DNQUZRRWSA-N
MW643.87 g/mol
LogP6.47
Rot. Bonds9

About [(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

[(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 (PubChem CID 10032117) has the molecular formula C39H53N3O5 and a molecular weight of 643.87 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10032117
Molecular FormulaC39H53N3O5
Molecular Weight643.87 g/mol
Exact Mass643.40
IUPAC Name[(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
SMILESCC(=O)OC(C)(C)CCCCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O)C=C[C@]12C)n1c(=O)n(-c2ccccc2)c(=O)n13
InChIInChI=1S/C39H53N3O5/c1-26(13-9-8-12-20-35(3,4)47-27(2)43)30-16-17-31-36(30,5)21-19-32-37(6)22-18-29(44)25-38(37)23-24-39(31,32)42-34(46)40(33(45)41(38)42)28-14-10-7-11-15-28/h7,10-11,14-15,18,22-24,26,29-32,44H,8-9,12-13,16-17,19-21,25H2,1-6H3/t26-,29+,30-,31-,32-,36-,37-,38-,39+/m1/s1
InChIKeyJOBHERZPRFWPHB-DNQUZRRWSA-N
XLogP6.47
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.87
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 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,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-dihydroxy-5-[(2S)-1-iodopropan-2-yl]-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione
CID 23239486
[(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11-acetyloxy-5-[(E,2R,6R)-6-hydroxy-6-methyl-7-oxohept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] acetate
CID 134870352
(3R)-3-[(1S,2R,5R,6R,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]butanenitrile
CID 10605153
[(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
(7R)-7-[(2R,5R,6R,9R,10R)-13-(methoxymethoxy)-6,10-dimethyl-17,24-dioxo-16,25-diazaheptacyclo[13.10.2.01,9.02,6.010,15.016,25.018,23]heptacosa-18,20,22,26-tetraen-5-yl]octanoic acid
CID 67609870
[(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
(1S,5Z,6S,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethylidene-6,10-dimethyl-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-ene-17,19-dione
CID 59057989
[(3S,4R,8S,9S,10R,13R,14S,17R)-4-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 169089642
(1S,7R,10R,13R,14R)-7-[(3S,5R)-3,5-dihydroxy-2-methylcyclohexen-1-yl]-14-methyl-13-[(2R)-6-methylheptan-2-yl]-4-phenyl-2,4,6-triazatetracyclo[7.7.0.02,6.010,14]hexadec-8-ene-3,5-dione
CID 98242874
[(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 125036608
[(3R,9S,10R,13R,14S,17S)-17-[(2R)-6-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 125036607
[(5R)-5-[(1R,3aR,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-yl] acetate
CID 88825972

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC(C)(C)CCCCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O)C=C[C@]12C)n1c(=O)n(-c2ccccc2)c(=O)n13.
What is the InChIKey of [(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?
The InChIKey is JOBHERZPRFWPHB-DNQUZRRWSA-N. The full InChI is InChI=1S/C39H53N3O5/c1-26(13-9-8-12-20-35(3,4)47-27(2)43)30-16-17-31-36(30,5)21-19-32-37(6)22-18-29(44)25-38(37)23-24-39(31,32)42-34(46)40(33(45)41(38)42)28-14-10-7-11-15-28/h7,10-11,14-15,18,22-24,26,29-32,44H,8-9,12-13,16-17,19-21,25H2,1-6H3/t26-,29+,30-,31-,32-,36-,37-,38-,39+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 643.87 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10032117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).