[(1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10-hydroxy-8,8,12,14,17-pentamethyl-16-oxo-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate

C29H38O7 — CID 118715006

IUPAC[(1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10-hydroxy-8,8,12,14,17-pentamethyl-16-oxo-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate
SMILESC=C[C@@]1(C)CC(=O)[C@@]23O[C@@H](c4ccccc4)O[C@H]4CCC(C)(C)[C@H]([C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1)[C@]43C
InChIInChI=1S/C29H38O7/c1-8-26(5)16-19(31)29-27(6)20(34-24(35-29)18-12-10-9-11-13-18)14-15-25(3,4)22(27)21(32)23(33-17(2)30)28(29,7)36-26/h8-13,20-24,32H,1,14-16H2,2-7H3/t20-,21-,22-,23-,24-,26-,27-,28+,29-/m0/s1
InChIKeyLMCULFALWJNPDG-ZATIZILZSA-N
MW498.62 g/mol
LogP4.28
Rot. Bonds3

About [(1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10-hydroxy-8,8,12,14,17-pentamethyl-16-oxo-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate

[(1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10-hydroxy-8,8,12,14,17-pentamethyl-16-oxo-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate (PubChem CID 118715006) has the molecular formula C29H38O7 and a molecular weight of 498.62 g/mol. Its IUPAC name is [(1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10-hydroxy-8,8,12,14,17-pentamethyl-16-oxo-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10-hydroxy-8,8,12,14,17-pentamethyl-16-oxo-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate
PubChem CID118715006
Molecular FormulaC29H38O7
Molecular Weight498.62 g/mol
Exact Mass498.26
IUPAC Name[(1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10-hydroxy-8,8,12,14,17-pentamethyl-16-oxo-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate
SMILESC=C[C@@]1(C)CC(=O)[C@@]23O[C@@H](c4ccccc4)O[C@H]4CCC(C)(C)[C@H]([C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1)[C@]43C
InChIInChI=1S/C29H38O7/c1-8-26(5)16-19(31)29-27(6)20(34-24(35-29)18-12-10-9-11-13-18)14-15-25(3,4)22(27)21(32)23(33-17(2)30)28(29,7)36-26/h8-13,20-24,32H,1,14-16H2,2-7H3/t20-,21-,22-,23-,24-,26-,27-,28+,29-/m0/s1
InChIKeyLMCULFALWJNPDG-ZATIZILZSA-N
XLogP4.28
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10-hydroxy-8,8,12,14,17-pentamethyl-16-oxo-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10-hydroxy-8,8,12,14,17-pentamethyl-16-oxo-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate?
The IUPAC name of [(1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10-hydroxy-8,8,12,14,17-pentamethyl-16-oxo-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate (CID 118715006) is [(1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10-hydroxy-8,8,12,14,17-pentamethyl-16-oxo-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate.
What is the SMILES notation for [(1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10-hydroxy-8,8,12,14,17-pentamethyl-16-oxo-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate?
The canonical SMILES for [(1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10-hydroxy-8,8,12,14,17-pentamethyl-16-oxo-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate is C=C[C@@]1(C)CC(=O)[C@@]23O[C@@H](c4ccccc4)O[C@H]4CCC(C)(C)[C@H]([C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1)[C@]43C.
What is the InChIKey of [(1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10-hydroxy-8,8,12,14,17-pentamethyl-16-oxo-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate?
The InChIKey is LMCULFALWJNPDG-ZATIZILZSA-N. The full InChI is InChI=1S/C29H38O7/c1-8-26(5)16-19(31)29-27(6)20(34-24(35-29)18-12-10-9-11-13-18)14-15-25(3,4)22(27)21(32)23(33-17(2)30)28(29,7)36-26/h8-13,20-24,32H,1,14-16H2,2-7H3/t20-,21-,22-,23-,24-,26-,27-,28+,29-/m0/s1.
What are the key properties of [(1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10-hydroxy-8,8,12,14,17-pentamethyl-16-oxo-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate?
[(1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10-hydroxy-8,8,12,14,17-pentamethyl-16-oxo-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate has a molecular weight of 498.62 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10-hydroxy-8,8,12,14,17-pentamethyl-16-oxo-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate is sourced from PubChem (CID 118715006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).