methyl (1S,2S,5S,7R,9S,10R,12R,13S,15R)-15-acetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate

C28H36O9 — CID 38348372

IUPACmethyl (1S,2S,5S,7R,9S,10R,12R,13S,15R)-15-acetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate
SMILESCOC(=O)[C@]12C(=O)[C@](C)(O)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](C[C@]12C)OC4=O
InChIInChI=1S/C28H36O9/c1-13-11-16-24(5,28(22(33)35-8)20(31)26(7,34)19(30)25(13,28)6)12-15-18-23(3,4)17(36-14(2)29)9-10-27(16,18)21(32)37-15/h11,15-18,34H,9-10,12H2,1-8H3/t15-,16+,17-,18+,24-,25-,26-,27+,28+/m1/s1
InChIKeyNDCDPFWRTBREII-MYQHYHQESA-N
MW516.59 g/mol
LogP2.32
Rot. Bonds2

About methyl (1S,2S,5S,7R,9S,10R,12R,13S,15R)-15-acetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate

methyl (1S,2S,5S,7R,9S,10R,12R,13S,15R)-15-acetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate (PubChem CID 38348372) has the molecular formula C28H36O9 and a molecular weight of 516.59 g/mol. Its IUPAC name is methyl (1S,2S,5S,7R,9S,10R,12R,13S,15R)-15-acetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,5S,7R,9S,10R,12R,13S,15R)-15-acetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate
PubChem CID38348372
Molecular FormulaC28H36O9
Molecular Weight516.59 g/mol
Exact Mass516.24
IUPAC Namemethyl (1S,2S,5S,7R,9S,10R,12R,13S,15R)-15-acetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate
SMILESCOC(=O)[C@]12C(=O)[C@](C)(O)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](C[C@]12C)OC4=O
InChIInChI=1S/C28H36O9/c1-13-11-16-24(5,28(22(33)35-8)20(31)26(7,34)19(30)25(13,28)6)12-15-18-23(3,4)17(36-14(2)29)9-10-27(16,18)21(32)37-15/h11,15-18,34H,9-10,12H2,1-8H3/t15-,16+,17-,18+,24-,25-,26-,27+,28+/m1/s1
InChIKeyNDCDPFWRTBREII-MYQHYHQESA-N
XLogP2.32
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,2S,5S,7R,9S,10R,12R,13S,15R)-15-acetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate with MolForge

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Related Compounds

methyl (1R,2S,5R,9R,10S,12S,15S)-8,15-diacetyloxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,7-diene-9-carboxylate
CID 101252251
methyl (1S,2S,5R,7R,9R,10S,13R,15R)-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,17-trioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate
CID 46834284
methyl (3S,5R,8S,9S,10S,13R,14S,16S)-3-acetyloxy-16-hydroxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
CID 124910047
methyl (1S,5R,7R,9R,10S,12S,15S)-15-acetyloxy-7-hydroxy-5,7,10,14,14-pentamethyl-4-methylidene-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-2-ene-9-carboxylate
CID 101252259
methyl (3S,5S,8S,9S,14R)-3-acetyloxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
CID 163066978
methyl (3S,5S,8S,9S,10R,13R,14R,16R)-3-acetyloxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
CID 38360344
methyl (1S,2S,5R,6R,7S,8S,9S,10R,12S,15S)-6,15-diacetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-ene-9-carboxylate
CID 139585192
methyl (1R,4S,5R,7S,9S,10R,12R,13S,15R)-15-acetyloxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19,20-dioxahexacyclo[10.5.2.14,7.01,13.02,10.05,9]icos-2-ene-9-carboxylate
CID 139587090
methyl (1R,2S,5S,9R,10R,13R,15S)-6-hydroxy-4,5,7,10,14,14-hexamethyl-8,17-dioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate
CID 99567936
methyl (3S,5S,8S,9R,10S,13R,14R)-3-acetyloxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
CID 15297586
[(1S,2S,5R,6R,7S,8S,9R,10R,12S,13R,15S)-6-acetyloxy-7-hydroxy-9-(hydroxymethyl)-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-en-15-yl] acetate
CID 177458723
[(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate
CID 162914606

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,5S,7R,9S,10R,12R,13S,15R)-15-acetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate?
The IUPAC name of methyl (1S,2S,5S,7R,9S,10R,12R,13S,15R)-15-acetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate (CID 38348372) is methyl (1S,2S,5S,7R,9S,10R,12R,13S,15R)-15-acetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate.
What is the SMILES notation for methyl (1S,2S,5S,7R,9S,10R,12R,13S,15R)-15-acetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate?
The canonical SMILES for methyl (1S,2S,5S,7R,9S,10R,12R,13S,15R)-15-acetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate is COC(=O)[C@]12C(=O)[C@](C)(O)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](C[C@]12C)OC4=O.
What is the InChIKey of methyl (1S,2S,5S,7R,9S,10R,12R,13S,15R)-15-acetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate?
The InChIKey is NDCDPFWRTBREII-MYQHYHQESA-N. The full InChI is InChI=1S/C28H36O9/c1-13-11-16-24(5,28(22(33)35-8)20(31)26(7,34)19(30)25(13,28)6)12-15-18-23(3,4)17(36-14(2)29)9-10-27(16,18)21(32)37-15/h11,15-18,34H,9-10,12H2,1-8H3/t15-,16+,17-,18+,24-,25-,26-,27+,28+/m1/s1.
What are the key properties of methyl (1S,2S,5S,7R,9S,10R,12R,13S,15R)-15-acetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate?
methyl (1S,2S,5S,7R,9S,10R,12R,13S,15R)-15-acetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate has a molecular weight of 516.59 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,5S,7R,9S,10R,12R,13S,15R)-15-acetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate is sourced from PubChem (CID 38348372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).