[(5R,6R,7R,9S,10R,14R)-6,9-dihydroxy-6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-en-4-yl] acetate

C29H44O6 — CID 163114651

IUPAC[(5R,6R,7R,9S,10R,14R)-6,9-dihydroxy-6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-en-4-yl] acetate
SMILESCC(=O)OC1CC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]23[C@H]1[C@@](C)(O)[C@@H](CCC(C)C)O[C@@H]3O
InChIInChI=1S/C29H44O6/c1-16(2)6-9-24-28(5,33)25-23(34-17(3)30)15-22-20-8-7-18-14-19(31)10-12-27(18,4)21(20)11-13-29(22,25)26(32)35-24/h14,16,20-26,32-33H,6-13,15H2,1-5H3/t20?,21?,22?,23?,24-,25-,26+,27+,28+,29-/m1/s1
InChIKeyVWGIEEDSRUGOLL-DAEGPZGKSA-N
MW488.67 g/mol
LogP4.56
Rot. Bonds4

About [(5R,6R,7R,9S,10R,14R)-6,9-dihydroxy-6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-en-4-yl] acetate

[(5R,6R,7R,9S,10R,14R)-6,9-dihydroxy-6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-en-4-yl] acetate (PubChem CID 163114651) has the molecular formula C29H44O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is [(5R,6R,7R,9S,10R,14R)-6,9-dihydroxy-6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-en-4-yl] acetate.

Molecular Properties

Compound Name[(5R,6R,7R,9S,10R,14R)-6,9-dihydroxy-6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-en-4-yl] acetate
PubChem CID163114651
Molecular FormulaC29H44O6
Molecular Weight488.67 g/mol
Exact Mass488.31
IUPAC Name[(5R,6R,7R,9S,10R,14R)-6,9-dihydroxy-6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-en-4-yl] acetate
SMILESCC(=O)OC1CC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]23[C@H]1[C@@](C)(O)[C@@H](CCC(C)C)O[C@@H]3O
InChIInChI=1S/C29H44O6/c1-16(2)6-9-24-28(5,33)25-23(34-17(3)30)15-22-20-8-7-18-14-19(31)10-12-27(18,4)21(20)11-13-29(22,25)26(32)35-24/h14,16,20-26,32-33H,6-13,15H2,1-5H3/t20?,21?,22?,23?,24-,25-,26+,27+,28+,29-/m1/s1
InChIKeyVWGIEEDSRUGOLL-DAEGPZGKSA-N
XLogP4.56
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(5R,6R,7R,9S,10R,14R)-6,9-dihydroxy-6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-en-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,6R,7R,9S,10R,14R)-6,9-dihydroxy-6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-en-4-yl] acetate?
The IUPAC name of [(5R,6R,7R,9S,10R,14R)-6,9-dihydroxy-6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-en-4-yl] acetate (CID 163114651) is [(5R,6R,7R,9S,10R,14R)-6,9-dihydroxy-6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-en-4-yl] acetate.
What is the SMILES notation for [(5R,6R,7R,9S,10R,14R)-6,9-dihydroxy-6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-en-4-yl] acetate?
The canonical SMILES for [(5R,6R,7R,9S,10R,14R)-6,9-dihydroxy-6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-en-4-yl] acetate is CC(=O)OC1CC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]23[C@H]1[C@@](C)(O)[C@@H](CCC(C)C)O[C@@H]3O.
What is the InChIKey of [(5R,6R,7R,9S,10R,14R)-6,9-dihydroxy-6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-en-4-yl] acetate?
The InChIKey is VWGIEEDSRUGOLL-DAEGPZGKSA-N. The full InChI is InChI=1S/C29H44O6/c1-16(2)6-9-24-28(5,33)25-23(34-17(3)30)15-22-20-8-7-18-14-19(31)10-12-27(18,4)21(20)11-13-29(22,25)26(32)35-24/h14,16,20-26,32-33H,6-13,15H2,1-5H3/t20?,21?,22?,23?,24-,25-,26+,27+,28+,29-/m1/s1.
What are the key properties of [(5R,6R,7R,9S,10R,14R)-6,9-dihydroxy-6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-en-4-yl] acetate?
[(5R,6R,7R,9S,10R,14R)-6,9-dihydroxy-6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-en-4-yl] acetate has a molecular weight of 488.67 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R,7R,9S,10R,14R)-6,9-dihydroxy-6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-en-4-yl] acetate is sourced from PubChem (CID 163114651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).