[(1R,2R,5R,7R,9R,12S,13R)-2,13-dihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1R,3R)-3-pentylcyclopentyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate

C46H68O6 — CID 162829370

IUPAC[(1R,2R,5R,7R,9R,12S,13R)-2,13-dihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1R,3R)-3-pentylcyclopentyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
SMILESCCCCC[C@@H]1CC[C@@H]([C@@]2(C)CC[C@@H](O)[C@]34C2C(OC(C)=O)C[C@](C)(C=C[C@@H]3CC[C@H](C)CCCc2ccccc2)[C@]4(O)CCC2=CC(=O)OC2)C1
InChIInChI=1S/C46H68O6/c1-6-7-9-16-35-19-21-38(28-35)44(5)26-24-40(48)46-37(20-18-32(2)13-12-17-34-14-10-8-11-15-34)23-25-43(4,30-39(42(44)46)52-33(3)47)45(46,50)27-22-36-29-41(49)51-31-36/h8,10-11,14-15,23,25,29,32,35,37-40,42,48,50H,6-7,9,12-13,16-22,24,26-28,30-31H2,1-5H3/t32-,35-,37+,38-,39?,40-,42?,43+,44-,45-,46+/m1/s1
InChIKeySAWJGULZMYBMAA-DRSXXHGJSA-N
MW717.04 g/mol
LogP9.71
Rot. Bonds16

About [(1R,2R,5R,7R,9R,12S,13R)-2,13-dihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1R,3R)-3-pentylcyclopentyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate

[(1R,2R,5R,7R,9R,12S,13R)-2,13-dihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1R,3R)-3-pentylcyclopentyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate (PubChem CID 162829370) has the molecular formula C46H68O6 and a molecular weight of 717.04 g/mol. Its IUPAC name is [(1R,2R,5R,7R,9R,12S,13R)-2,13-dihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1R,3R)-3-pentylcyclopentyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate.

Molecular Properties

Compound Name[(1R,2R,5R,7R,9R,12S,13R)-2,13-dihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1R,3R)-3-pentylcyclopentyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
PubChem CID162829370
Molecular FormulaC46H68O6
Molecular Weight717.04 g/mol
Exact Mass716.50
IUPAC Name[(1R,2R,5R,7R,9R,12S,13R)-2,13-dihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1R,3R)-3-pentylcyclopentyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
SMILESCCCCC[C@@H]1CC[C@@H]([C@@]2(C)CC[C@@H](O)[C@]34C2C(OC(C)=O)C[C@](C)(C=C[C@@H]3CC[C@H](C)CCCc2ccccc2)[C@]4(O)CCC2=CC(=O)OC2)C1
InChIInChI=1S/C46H68O6/c1-6-7-9-16-35-19-21-38(28-35)44(5)26-24-40(48)46-37(20-18-32(2)13-12-17-34-14-10-8-11-15-34)23-25-43(4,30-39(42(44)46)52-33(3)47)45(46,50)27-22-36-29-41(49)51-31-36/h8,10-11,14-15,23,25,29,32,35,37-40,42,48,50H,6-7,9,12-13,16-22,24,26-28,30-31H2,1-5H3/t32-,35-,37+,38-,39?,40-,42?,43+,44-,45-,46+/m1/s1
InChIKeySAWJGULZMYBMAA-DRSXXHGJSA-N
XLogP9.71
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.04
LogP ≤ 59.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2R,5R,7R,9R,12S,13R)-2,13-dihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1R,3R)-3-pentylcyclopentyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,7R,9R,12S,13R)-2,13-dihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1R,3R)-3-pentylcyclopentyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate?
The IUPAC name of [(1R,2R,5R,7R,9R,12S,13R)-2,13-dihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1R,3R)-3-pentylcyclopentyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate (CID 162829370) is [(1R,2R,5R,7R,9R,12S,13R)-2,13-dihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1R,3R)-3-pentylcyclopentyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate.
What is the SMILES notation for [(1R,2R,5R,7R,9R,12S,13R)-2,13-dihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1R,3R)-3-pentylcyclopentyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate?
The canonical SMILES for [(1R,2R,5R,7R,9R,12S,13R)-2,13-dihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1R,3R)-3-pentylcyclopentyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate is CCCCC[C@@H]1CC[C@@H]([C@@]2(C)CC[C@@H](O)[C@]34C2C(OC(C)=O)C[C@](C)(C=C[C@@H]3CC[C@H](C)CCCc2ccccc2)[C@]4(O)CCC2=CC(=O)OC2)C1.
What is the InChIKey of [(1R,2R,5R,7R,9R,12S,13R)-2,13-dihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1R,3R)-3-pentylcyclopentyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate?
The InChIKey is SAWJGULZMYBMAA-DRSXXHGJSA-N. The full InChI is InChI=1S/C46H68O6/c1-6-7-9-16-35-19-21-38(28-35)44(5)26-24-40(48)46-37(20-18-32(2)13-12-17-34-14-10-8-11-15-34)23-25-43(4,30-39(42(44)46)52-33(3)47)45(46,50)27-22-36-29-41(49)51-31-36/h8,10-11,14-15,23,25,29,32,35,37-40,42,48,50H,6-7,9,12-13,16-22,24,26-28,30-31H2,1-5H3/t32-,35-,37+,38-,39?,40-,42?,43+,44-,45-,46+/m1/s1.
What are the key properties of [(1R,2R,5R,7R,9R,12S,13R)-2,13-dihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1R,3R)-3-pentylcyclopentyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate?
[(1R,2R,5R,7R,9R,12S,13R)-2,13-dihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1R,3R)-3-pentylcyclopentyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate has a molecular weight of 717.04 g/mol, XLogP of 9.71, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,7R,9R,12S,13R)-2,13-dihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1R,3R)-3-pentylcyclopentyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate is sourced from PubChem (CID 162829370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).