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

C27H36O7S — CID 118715010

IUPAC[(1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10-hydroxy-8,8,12,14,17-pentamethyl-16-oxo-3-thiophen-2-yl-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](c4cccs4)O[C@H]4CCC(C)(C)[C@H]([C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1)[C@]43C
InChIInChI=1S/C27H36O7S/c1-8-24(5)14-17(29)27-25(6)18(32-22(33-27)16-10-9-13-35-16)11-12-23(3,4)20(25)19(30)21(31-15(2)28)26(27,7)34-24/h8-10,13,18-22,30H,1,11-12,14H2,2-7H3/t18-,19-,20-,21-,22-,24-,25-,26+,27-/m0/s1
InChIKeyQOLLKRZRAQCBNV-TYWIGYSASA-N
MW504.65 g/mol
LogP4.34
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-thiophen-2-yl-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-thiophen-2-yl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate (PubChem CID 118715010) has the molecular formula C27H36O7S and a molecular weight of 504.65 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-thiophen-2-yl-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-thiophen-2-yl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate
PubChem CID118715010
Molecular FormulaC27H36O7S
Molecular Weight504.65 g/mol
Exact Mass504.22
IUPAC Name[(1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10-hydroxy-8,8,12,14,17-pentamethyl-16-oxo-3-thiophen-2-yl-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](c4cccs4)O[C@H]4CCC(C)(C)[C@H]([C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1)[C@]43C
InChIInChI=1S/C27H36O7S/c1-8-24(5)14-17(29)27-25(6)18(32-22(33-27)16-10-9-13-35-16)11-12-23(3,4)20(25)19(30)21(31-15(2)28)26(27,7)34-24/h8-10,13,18-22,30H,1,11-12,14H2,2-7H3/t18-,19-,20-,21-,22-,24-,25-,26+,27-/m0/s1
InChIKeyQOLLKRZRAQCBNV-TYWIGYSASA-N
XLogP4.34
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-thiophen-2-yl-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-thiophen-2-yl-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-thiophen-2-yl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate (CID 118715010) is [(1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10-hydroxy-8,8,12,14,17-pentamethyl-16-oxo-3-thiophen-2-yl-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-thiophen-2-yl-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-thiophen-2-yl-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](c4cccs4)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-thiophen-2-yl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate?
The InChIKey is QOLLKRZRAQCBNV-TYWIGYSASA-N. The full InChI is InChI=1S/C27H36O7S/c1-8-24(5)14-17(29)27-25(6)18(32-22(33-27)16-10-9-13-35-16)11-12-23(3,4)20(25)19(30)21(31-15(2)28)26(27,7)34-24/h8-10,13,18-22,30H,1,11-12,14H2,2-7H3/t18-,19-,20-,21-,22-,24-,25-,26+,27-/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-thiophen-2-yl-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-thiophen-2-yl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate has a molecular weight of 504.65 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 8 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-thiophen-2-yl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate is sourced from PubChem (CID 118715010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).