[(1S,2S,4S,5R,6S,7S,8R,9S,10R,11R,13S,15S,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-5-yl] deca-2,4-dienoate

C37H50O10 — CID 162965887

About [(1S,2S,4S,5R,6S,7S,8R,9S,10R,11R,13S,15S,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-5-yl] deca-2,4-dienoate

[(1S,2S,4S,5R,6S,7S,8R,9S,10R,11R,13S,15S,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-5-yl] deca-2,4-dienoate (PubChem CID 162965887) has the molecular formula C37H50O10 and a molecular weight of 654.80 g/mol. Its IUPAC name is [(1S,2S,4S,5R,6S,7S,8R,9S,10R,11R,13S,15S,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-5-yl] deca-2,4-dienoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,5R,6S,7S,8R,9S,10R,11R,13S,15S,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-5-yl] deca-2,4-dienoate
• PubChem CID: 162965887
• Molecular Formula: C37H50O10
• Molecular Weight: 654.80 g/mol
• Exact Mass: 654.34
• IUPAC Name: [(1S,2S,4S,5R,6S,7S,8R,9S,10R,11R,13S,15S,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-5-yl] deca-2,4-dienoate
• SMILES: C=C(C)[C@@]12C[C@@H](C)[C@]34O[C@](c5ccccc5)(O[C@@H]1[C@H]3[C@H](O)[C@](O)(CO)[C@@H](O)[C@]1(O)[C@H](OC(=O)C=CC=CCCCCC)[C@@H](C)C[C@@H]14)O2
• InChI: InChI=1S/C37H50O10/c1-6-7-8-9-10-11-15-18-27(39)44-30-23(4)19-26-35(30,43)32(41)33(42,21-38)29(40)28-31-34(22(2)3)20-24(5)36(26,28)47-37(45-31,46-34)25-16-13-12-14-17-25/h10-18,23-24,26,28-32,38,40-43H,2,6-9,19-21H2,1,3-5H3/t23-,24+,26-,28+,29-,30+,31+,32+,33+,34-,35+,36+,37+/m0/s1
• InChIKey: JUJGXBCUCIDDJX-CNVQMAJWSA-N
• XLogP: 3.40
• TPSA: 155.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.80
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5R,6S,7S,8R,9S,10R,11R,13S,15S,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-5-yl] deca-2,4-dienoate?

The IUPAC name of [(1S,2S,4S,5R,6S,7S,8R,9S,10R,11R,13S,15S,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-5-yl] deca-2,4-dienoate (CID 162965887) is [(1S,2S,4S,5R,6S,7S,8R,9S,10R,11R,13S,15S,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-5-yl] deca-2,4-dienoate.

What is the SMILES notation for [(1S,2S,4S,5R,6S,7S,8R,9S,10R,11R,13S,15S,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-5-yl] deca-2,4-dienoate?

The canonical SMILES for [(1S,2S,4S,5R,6S,7S,8R,9S,10R,11R,13S,15S,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-5-yl] deca-2,4-dienoate is C=C(C)[C@@]12C[C@@H](C)[C@]34O[C@](c5ccccc5)(O[C@@H]1[C@H]3[C@H](O)[C@](O)(CO)[C@@H](O)[C@]1(O)[C@H](OC(=O)C=CC=CCCCCC)[C@@H](C)C[C@@H]14)O2.

What is the InChIKey of [(1S,2S,4S,5R,6S,7S,8R,9S,10R,11R,13S,15S,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-5-yl] deca-2,4-dienoate?

The InChIKey is JUJGXBCUCIDDJX-CNVQMAJWSA-N. The full InChI is InChI=1S/C37H50O10/c1-6-7-8-9-10-11-15-18-27(39)44-30-23(4)19-26-35(30,43)32(41)33(42,21-38)29(40)28-31-34(22(2)3)20-24(5)36(26,28)47-37(45-31,46-34)25-16-13-12-14-17-25/h10-18,23-24,26,28-32,38,40-43H,2,6-9,19-21H2,1,3-5H3/t23-,24+,26-,28+,29-,30+,31+,32+,33+,34-,35+,36+,37+/m0/s1.

What are the key properties of [(1S,2S,4S,5R,6S,7S,8R,9S,10R,11R,13S,15S,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-5-yl] deca-2,4-dienoate?

[(1S,2S,4S,5R,6S,7S,8R,9S,10R,11R,13S,15S,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-5-yl] deca-2,4-dienoate has a molecular weight of 654.80 g/mol, XLogP of 3.40, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,5R,6S,7S,8R,9S,10R,11R,13S,15S,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-5-yl] deca-2,4-dienoate is sourced from PubChem (CID 162965887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).