[(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-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-8-yl]methyl (E)-dec-2-enoate

C37H52O10 — CID 163185432

About [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-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-8-yl]methyl (E)-dec-2-enoate

[(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-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-8-yl]methyl (E)-dec-2-enoate (PubChem CID 163185432) has the molecular formula C37H52O10 and a molecular weight of 656.81 g/mol. Its IUPAC name is [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-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-8-yl]methyl (E)-dec-2-enoate.

Molecular Properties

• Compound Name: [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-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-8-yl]methyl (E)-dec-2-enoate
• PubChem CID: 163185432
• Molecular Formula: C37H52O10
• Molecular Weight: 656.81 g/mol
• Exact Mass: 656.36
• IUPAC Name: [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-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-8-yl]methyl (E)-dec-2-enoate
• 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)(COC(=O)/C=C/CCCCCCC)[C@@H](O)[C@@]1(O)[C@H]4C[C@H](C)[C@@H]1O)O2
• InChI: InChI=1S/C37H52O10/c1-6-7-8-9-10-11-15-18-27(38)44-21-33(42)30(40)28-31-34(22(2)3)20-24(5)36(28,26-19-23(4)29(39)35(26,43)32(33)41)47-37(45-31,46-34)25-16-13-12-14-17-25/h12-18,23-24,26,28-32,39-43H,2,6-11,19-21H2,1,3-5H3/b18-15+/t23-,24+,26+,28-,29-,30-,31+,32+,33+,34+,35+,36-,37+/m0/s1
• InChIKey: LZMCSERLZVDGNX-SXIFPYGISA-N
• XLogP: 3.63
• TPSA: 155.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.81
LogP ≤ 5	3.63
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'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-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-8-yl]methyl (E)-dec-2-enoate?

The IUPAC name of [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-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-8-yl]methyl (E)-dec-2-enoate (CID 163185432) is [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-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-8-yl]methyl (E)-dec-2-enoate.

What is the SMILES notation for [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-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-8-yl]methyl (E)-dec-2-enoate?

The canonical SMILES for [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-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-8-yl]methyl (E)-dec-2-enoate 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)(COC(=O)/C=C/CCCCCCC)[C@@H](O)[C@@]1(O)[C@H]4C[C@H](C)[C@@H]1O)O2.

What is the InChIKey of [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-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-8-yl]methyl (E)-dec-2-enoate?

The InChIKey is LZMCSERLZVDGNX-SXIFPYGISA-N. The full InChI is InChI=1S/C37H52O10/c1-6-7-8-9-10-11-15-18-27(38)44-21-33(42)30(40)28-31-34(22(2)3)20-24(5)36(28,26-19-23(4)29(39)35(26,43)32(33)41)47-37(45-31,46-34)25-16-13-12-14-17-25/h12-18,23-24,26,28-32,39-43H,2,6-11,19-21H2,1,3-5H3/b18-15+/t23-,24+,26+,28-,29-,30-,31+,32+,33+,34+,35+,36-,37+/m0/s1.

What are the key properties of [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-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-8-yl]methyl (E)-dec-2-enoate?

[(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-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-8-yl]methyl (E)-dec-2-enoate has a molecular weight of 656.81 g/mol, XLogP of 3.63, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-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-8-yl]methyl (E)-dec-2-enoate is sourced from PubChem (CID 163185432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).