[(5S,7S,11S,12S,15S,17R,21R)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-prop-2-enyl-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

C41H64O13 — CID 123216547

About [(5S,7S,11S,12S,15S,17R,21R)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-prop-2-enyl-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

[(5S,7S,11S,12S,15S,17R,21R)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-prop-2-enyl-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (PubChem CID 123216547) has the molecular formula C41H64O13 and a molecular weight of 764.95 g/mol. Its IUPAC name is [(5S,7S,11S,12S,15S,17R,21R)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-prop-2-enyl-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate.

Molecular Properties

• Compound Name: [(5S,7S,11S,12S,15S,17R,21R)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-prop-2-enyl-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
• PubChem CID: 123216547
• Molecular Formula: C41H64O13
• Molecular Weight: 764.95 g/mol
• Exact Mass: 764.43
• IUPAC Name: [(5S,7S,11S,12S,15S,17R,21R)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-prop-2-enyl-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
• SMILES: C=CC[C@H]1CC2CC3CCCC(C[C@@H](O)CC(=O)O[C@@H](CO)C[C@@H]4CC(=CC(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O4)C(C)(C)C=C[C@H](O2)O1)O3
• InChI: InChI=1S/C41H64O13/c1-6-8-9-10-11-16-35(44)53-39-27(20-36(45)48-5)19-33-25-34(26-42)50-37(46)22-28(43)21-30-14-12-15-31(49-30)24-32-23-29(13-7-2)51-38(52-32)17-18-40(3,4)41(39,47)54-33/h7,17-18,20,28-34,38-39,42-43,47H,2,6,8-16,19,21-26H2,1,3-5H3/t28-,29+,30?,31?,32?,33+,34-,38+,39+,41-/m1/s1
• InChIKey: GFSMWTKAOHWHFA-DGMWHXSVSA-N
• XLogP: 5.27
• TPSA: 176.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.95
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(5S,7S,11S,12S,15S,17R,21R)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-prop-2-enyl-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?

The IUPAC name of [(5S,7S,11S,12S,15S,17R,21R)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-prop-2-enyl-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (CID 123216547) is [(5S,7S,11S,12S,15S,17R,21R)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-prop-2-enyl-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate.

What is the SMILES notation for [(5S,7S,11S,12S,15S,17R,21R)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-prop-2-enyl-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?

The canonical SMILES for [(5S,7S,11S,12S,15S,17R,21R)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-prop-2-enyl-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate is C=CC[C@H]1CC2CC3CCCC(C[C@@H](O)CC(=O)O[C@@H](CO)C[C@@H]4CC(=CC(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O4)C(C)(C)C=C[C@H](O2)O1)O3.

What is the InChIKey of [(5S,7S,11S,12S,15S,17R,21R)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-prop-2-enyl-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?

The InChIKey is GFSMWTKAOHWHFA-DGMWHXSVSA-N. The full InChI is InChI=1S/C41H64O13/c1-6-8-9-10-11-16-35(44)53-39-27(20-36(45)48-5)19-33-25-34(26-42)50-37(46)22-28(43)21-30-14-12-15-31(49-30)24-32-23-29(13-7-2)51-38(52-32)17-18-40(3,4)41(39,47)54-33/h7,17-18,20,28-34,38-39,42-43,47H,2,6,8-16,19,21-26H2,1,3-5H3/t28-,29+,30?,31?,32?,33+,34-,38+,39+,41-/m1/s1.

What are the key properties of [(5S,7S,11S,12S,15S,17R,21R)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-prop-2-enyl-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?

[(5S,7S,11S,12S,15S,17R,21R)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-prop-2-enyl-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate has a molecular weight of 764.95 g/mol, XLogP of 5.27, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,7S,11S,12S,15S,17R,21R)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-prop-2-enyl-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate is sourced from PubChem (CID 123216547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).