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

C27H36O4 — CID 100882342

IUPACmethyl (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
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3C[C@@H]4C(C(C)C)=C[C@]3(CC[C@@H]21)[C@H]1C(=O)C=CC(=O)[C@H]41
InChIInChI=1S/C27H36O4/c1-15(2)17-14-27-12-9-20-25(3,10-6-11-26(20,4)24(30)31-5)21(27)13-16(17)22-18(28)7-8-19(29)23(22)27/h7-8,14-16,20-23H,6,9-13H2,1-5H3/t16-,20+,21+,22+,23+,25+,26-,27+/m1/s1
InChIKeyUOJAWWVICMBLAC-USHIKHGISA-N
MW424.58 g/mol
LogP4.92
Rot. Bonds2

About 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

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 (PubChem CID 100882342) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID100882342
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3C[C@@H]4C(C(C)C)=C[C@]3(CC[C@@H]21)[C@H]1C(=O)C=CC(=O)[C@H]41
InChIInChI=1S/C27H36O4/c1-15(2)17-14-27-12-9-20-25(3,10-6-11-26(20,4)24(30)31-5)21(27)13-16(17)22-18(28)7-8-19(29)23(22)27/h7-8,14-16,20-23H,6,9-13H2,1-5H3/t16-,20+,21+,22+,23+,25+,26-,27+/m1/s1
InChIKeyUOJAWWVICMBLAC-USHIKHGISA-N
XLogP4.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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
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
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
(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,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
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
(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
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
[(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 (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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3C[C@@H]4C(C(C)C)=C[C@]3(CC[C@@H]21)[C@H]1C(=O)C=CC(=O)[C@H]41.
What is the InChIKey of 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?
The InChIKey is UOJAWWVICMBLAC-USHIKHGISA-N. The full InChI is InChI=1S/C27H36O4/c1-15(2)17-14-27-12-9-20-25(3,10-6-11-26(20,4)24(30)31-5)21(27)13-16(17)22-18(28)7-8-19(29)23(22)27/h7-8,14-16,20-23H,6,9-13H2,1-5H3/t16-,20+,21+,22+,23+,25+,26-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 424.58 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100882342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).