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

C28H34O9 — CID 139587090

IUPACmethyl (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
SMILESCOC(=O)[C@@]12C(=O)C3(C)O[C@@](C)(C=C4[C@@]56CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5[C@@H](C[C@]41C)OC6=O)[C@]2(C)C3=O
InChIInChI=1S/C28H34O9/c1-13(29)35-16-9-10-27-15-12-24(5)26(7)18(30)25(6,37-24)19(31)28(26,21(33)34-8)23(15,4)11-14(36-20(27)32)17(27)22(16,2)3/h12,14,16-17H,9-11H2,1-8H3/t14-,16-,17+,23-,24+,25?,26+,27+,28+/m1/s1
InChIKeyWHFIOFZWSVQFDC-TTWDTTHTSA-N
MW514.57 g/mol
LogP2.48
Rot. Bonds2

About 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

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 (PubChem CID 139587090) has the molecular formula C28H34O9 and a molecular weight of 514.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID139587090
Molecular FormulaC28H34O9
Molecular Weight514.57 g/mol
Exact Mass514.22
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]12C(=O)C3(C)O[C@@](C)(C=C4[C@@]56CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5[C@@H](C[C@]41C)OC6=O)[C@]2(C)C3=O
InChIInChI=1S/C28H34O9/c1-13(29)35-16-9-10-27-15-12-24(5)26(7)18(30)25(6,37-24)19(31)28(26,21(33)34-8)23(15,4)11-14(36-20(27)32)17(27)22(16,2)3/h12,14,16-17H,9-11H2,1-8H3/t14-,16-,17+,23-,24+,25?,26+,27+,28+/m1/s1
InChIKeyWHFIOFZWSVQFDC-TTWDTTHTSA-N
XLogP2.48
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 52.48
H-Bond Donors ≤ 50
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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]12C(=O)C3(C)O[C@@](C)(C=C4[C@@]56CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5[C@@H](C[C@]41C)OC6=O)[C@]2(C)C3=O.
What is the InChIKey of 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?
The InChIKey is WHFIOFZWSVQFDC-TTWDTTHTSA-N. The full InChI is InChI=1S/C28H34O9/c1-13(29)35-16-9-10-27-15-12-24(5)26(7)18(30)25(6,37-24)19(31)28(26,21(33)34-8)23(15,4)11-14(36-20(27)32)17(27)22(16,2)3/h12,14,16-17H,9-11H2,1-8H3/t14-,16-,17+,23-,24+,25?,26+,27+,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 514.57 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139587090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).