[(1S,4R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] 1H-indole-3-carboxylate

C36H45NO5 — CID 169450152

IUPAC[(1S,4R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] 1H-indole-3-carboxylate
SMILESCOC(=O)C1(C)CCC[C@]2(C)[C@H]3C[C@H]4C(C(C)C)=C[C@]3(CC[C@@H]12)[C@@H]1C(=O)CC[C@H](OC(=O)c2c[nH]c3ccccc23)[C@@H]14
InChIInChI=1S/C36H45NO5/c1-20(2)23-18-36-16-13-28-34(3,14-8-15-35(28,4)33(40)41-5)29(36)17-22(23)30-27(12-11-26(38)31(30)36)42-32(39)24-19-37-25-10-7-6-9-21(24)25/h6-7,9-10,18-20,22,27-31,37H,8,11-17H2,1-5H3/t22-,27-,28+,29+,30-,31+,34-,35?,36-/m0/s1
InChIKeyWENJLUUTXAGDLO-AVUFLZLNSA-N
MW571.76 g/mol
LogP7.29
Rot. Bonds4

About [(1S,4R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] 1H-indole-3-carboxylate

[(1S,4R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] 1H-indole-3-carboxylate (PubChem CID 169450152) has the molecular formula C36H45NO5 and a molecular weight of 571.76 g/mol. Its IUPAC name is [(1S,4R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] 1H-indole-3-carboxylate.

Molecular Properties

Compound Name[(1S,4R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] 1H-indole-3-carboxylate
PubChem CID169450152
Molecular FormulaC36H45NO5
Molecular Weight571.76 g/mol
Exact Mass571.33
IUPAC Name[(1S,4R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] 1H-indole-3-carboxylate
SMILESCOC(=O)C1(C)CCC[C@]2(C)[C@H]3C[C@H]4C(C(C)C)=C[C@]3(CC[C@@H]12)[C@@H]1C(=O)CC[C@H](OC(=O)c2c[nH]c3ccccc23)[C@@H]14
InChIInChI=1S/C36H45NO5/c1-20(2)23-18-36-16-13-28-34(3,14-8-15-35(28,4)33(40)41-5)29(36)17-22(23)30-27(12-11-26(38)31(30)36)42-32(39)24-19-37-25-10-7-6-9-21(24)25/h6-7,9-10,18-20,22,27-31,37H,8,11-17H2,1-5H3/t22-,27-,28+,29+,30-,31+,34-,35?,36-/m0/s1
InChIKeyWENJLUUTXAGDLO-AVUFLZLNSA-N
XLogP7.29
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.76
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,4R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] 1H-indole-3-carboxylate with MolForge

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Related Compounds

[(1S,4R,5R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate
CID 122190723
methyl (5R,9R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate
CID 46397520
methyl (1S,4S,5R,9R,10S,12S,13R,18S)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-15,19-diene-5-carboxylate
CID 100882342
methyl (2R)-2-[[(1S,4R,9R,10R,12R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carbonyl]amino]-3-methylbutanoate
CID 163319708
dimethyl (1S,4R,5R,9R,10R,12S,13S,16S,17S)-16-hydroxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5,13-dicarboxylate
CID 122190712
15-(2-carboxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 3429744
(1S,4R,5R,9R,10S,12S,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-15,19-diene-5-carboxylic acid
CID 98657022
ethenyl (1S,4R,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate
CID 102249085
methyl 3-(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 137332338
(1S,4R,5S,9R,10R,12R,13R,18R)-5,9-dimethyl-5-(morpholine-4-carbonyl)-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-14,17-dione
CID 172676735
(1S,4S,5R,9R,10S,12R,13R,17S)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 98121905
(1S,4S,5R,9R,10S,12R,13S,17R)-15-(2-hydroxyphenyl)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 163071761

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] 1H-indole-3-carboxylate?
The IUPAC name of [(1S,4R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] 1H-indole-3-carboxylate (CID 169450152) is [(1S,4R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] 1H-indole-3-carboxylate.
What is the SMILES notation for [(1S,4R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] 1H-indole-3-carboxylate?
The canonical SMILES for [(1S,4R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] 1H-indole-3-carboxylate is COC(=O)C1(C)CCC[C@]2(C)[C@H]3C[C@H]4C(C(C)C)=C[C@]3(CC[C@@H]12)[C@@H]1C(=O)CC[C@H](OC(=O)c2c[nH]c3ccccc23)[C@@H]14.
What is the InChIKey of [(1S,4R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] 1H-indole-3-carboxylate?
The InChIKey is WENJLUUTXAGDLO-AVUFLZLNSA-N. The full InChI is InChI=1S/C36H45NO5/c1-20(2)23-18-36-16-13-28-34(3,14-8-15-35(28,4)33(40)41-5)29(36)17-22(23)30-27(12-11-26(38)31(30)36)42-32(39)24-19-37-25-10-7-6-9-21(24)25/h6-7,9-10,18-20,22,27-31,37H,8,11-17H2,1-5H3/t22-,27-,28+,29+,30-,31+,34-,35?,36-/m0/s1.
What are the key properties of [(1S,4R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] 1H-indole-3-carboxylate?
[(1S,4R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] 1H-indole-3-carboxylate has a molecular weight of 571.76 g/mol, XLogP of 7.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,9R,10R,12R,13R,14S,18R)-5-methoxycarbonyl-5,9-dimethyl-17-oxo-20-propan-2-yl-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] 1H-indole-3-carboxylate is sourced from PubChem (CID 169450152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).