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

C27H36O6 — CID 118715013

IUPAC(1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10,11-dihydroxy-8,8,12,14,17-pentamethyl-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-16-one
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](O)[C@@]2(C)O1)[C@]43C
InChIInChI=1S/C27H36O6/c1-7-24(4)15-17(28)27-25(5)18(31-22(32-27)16-11-9-8-10-12-16)13-14-23(2,3)20(25)19(29)21(30)26(27,6)33-24/h7-12,18-22,29-30H,1,13-15H2,2-6H3/t18-,19-,20-,21-,22-,24-,25-,26+,27-/m0/s1
InChIKeyKJFOFMVJVJAORO-TYWIGYSASA-N
MW456.58 g/mol
LogP3.71
Rot. Bonds2

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

(1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10,11-dihydroxy-8,8,12,14,17-pentamethyl-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-16-one (PubChem CID 118715013) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is (1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10,11-dihydroxy-8,8,12,14,17-pentamethyl-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-16-one.

Molecular Properties

Compound Name(1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10,11-dihydroxy-8,8,12,14,17-pentamethyl-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-16-one
PubChem CID118715013
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name(1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10,11-dihydroxy-8,8,12,14,17-pentamethyl-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-16-one
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](O)[C@@]2(C)O1)[C@]43C
InChIInChI=1S/C27H36O6/c1-7-24(4)15-17(28)27-25(5)18(31-22(32-27)16-11-9-8-10-12-16)13-14-23(2,3)20(25)19(29)21(30)26(27,6)33-24/h7-12,18-22,29-30H,1,13-15H2,2-6H3/t18-,19-,20-,21-,22-,24-,25-,26+,27-/m0/s1
InChIKeyKJFOFMVJVJAORO-TYWIGYSASA-N
XLogP3.71
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10,11-dihydroxy-8,8,12,14,17-pentamethyl-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-16-one 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-10,11-dihydroxy-8,8,12,14,17-pentamethyl-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-16-one?
The IUPAC name of (1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10,11-dihydroxy-8,8,12,14,17-pentamethyl-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-16-one (CID 118715013) is (1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10,11-dihydroxy-8,8,12,14,17-pentamethyl-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-16-one.
What is the SMILES notation for (1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10,11-dihydroxy-8,8,12,14,17-pentamethyl-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-16-one?
The canonical SMILES for (1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10,11-dihydroxy-8,8,12,14,17-pentamethyl-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-16-one 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](O)[C@@]2(C)O1)[C@]43C.
What is the InChIKey of (1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10,11-dihydroxy-8,8,12,14,17-pentamethyl-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-16-one?
The InChIKey is KJFOFMVJVJAORO-TYWIGYSASA-N. The full InChI is InChI=1S/C27H36O6/c1-7-24(4)15-17(28)27-25(5)18(31-22(32-27)16-11-9-8-10-12-16)13-14-23(2,3)20(25)19(29)21(30)26(27,6)33-24/h7-12,18-22,29-30H,1,13-15H2,2-6H3/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-10,11-dihydroxy-8,8,12,14,17-pentamethyl-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-16-one?
(1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10,11-dihydroxy-8,8,12,14,17-pentamethyl-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-16-one has a molecular weight of 456.58 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10,11-dihydroxy-8,8,12,14,17-pentamethyl-3-phenyl-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-16-one is sourced from PubChem (CID 118715013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).