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

C32H47NO5 — CID 163319708

IUPACmethyl (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
SMILESCOC(=O)[C@H](NC(=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)CCC(=O)[C@@H]14)C(C)C
InChIInChI=1S/C32H47NO5/c1-17(2)20-16-32-14-11-23-30(5,24(32)15-19(20)25-21(34)9-10-22(35)26(25)32)12-8-13-31(23,6)29(37)33-27(18(3)4)28(36)38-7/h16-19,23-27H,8-15H2,1-7H3,(H,33,37)/t19-,23+,24+,25-,26+,27+,30-,31?,32-/m0/s1
InChIKeyZRRICRVDRTWWDE-HWPYAUJJSA-N
MW525.73 g/mol
LogP5.29
Rot. Bonds5

About 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

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 (PubChem CID 163319708) has the molecular formula C32H47NO5 and a molecular weight of 525.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID163319708
Molecular FormulaC32H47NO5
Molecular Weight525.73 g/mol
Exact Mass525.35
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H](NC(=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)CCC(=O)[C@@H]14)C(C)C
InChIInChI=1S/C32H47NO5/c1-17(2)20-16-32-14-11-23-30(5,24(32)15-19(20)25-21(34)9-10-22(35)26(25)32)12-8-13-31(23,6)29(37)33-27(18(3)4)28(36)38-7/h16-19,23-27H,8-15H2,1-7H3,(H,33,37)/t19-,23+,24+,25-,26+,27+,30-,31?,32-/m0/s1
InChIKeyZRRICRVDRTWWDE-HWPYAUJJSA-N
XLogP5.29
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.73
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl (2S)-2-[[(1S,4R,5R,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]propanoate
CID 122190717
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
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 3301724
methyl (2S)-2-[[(1S,4R,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-carbonyl]amino]-4-methylpentanoate
CID 163319673
(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
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
(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,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-carboxylic acid
CID 95370869
(1S,4S,5R,9R,10S,12S,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-carboxylic acid
CID 98657299
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
2,3-bis[(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)oxy]propyl 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 102304664
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H](NC(=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)CCC(=O)[C@@H]14)C(C)C.
What is the InChIKey of 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?
The InChIKey is ZRRICRVDRTWWDE-HWPYAUJJSA-N. The full InChI is InChI=1S/C32H47NO5/c1-17(2)20-16-32-14-11-23-30(5,24(32)15-19(20)25-21(34)9-10-22(35)26(25)32)12-8-13-31(23,6)29(37)33-27(18(3)4)28(36)38-7/h16-19,23-27H,8-15H2,1-7H3,(H,33,37)/t19-,23+,24+,25-,26+,27+,30-,31?,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 525.73 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163319708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).