[(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7S,12R)-17-hydroxyspiro[2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-triene-8,1'-cyclohexane]-12-yl]oxan-4-yl] acetate

C41H51NO8S2 — CID 162823793

About [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7S,12R)-17-hydroxyspiro[2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-triene-8,1'-cyclohexane]-12-yl]oxan-4-yl] acetate

[(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7S,12R)-17-hydroxyspiro[2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-triene-8,1'-cyclohexane]-12-yl]oxan-4-yl] acetate (PubChem CID 162823793) has the molecular formula C41H51NO8S2 and a molecular weight of 749.99 g/mol. Its IUPAC name is [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7S,12R)-17-hydroxyspiro[2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-triene-8,1'-cyclohexane]-12-yl]oxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7S,12R)-17-hydroxyspiro[2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-triene-8,1'-cyclohexane]-12-yl]oxan-4-yl] acetate
• PubChem CID: 162823793
• Molecular Formula: C41H51NO8S2
• Molecular Weight: 749.99 g/mol
• Exact Mass: 749.31
• IUPAC Name: [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7S,12R)-17-hydroxyspiro[2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-triene-8,1'-cyclohexane]-12-yl]oxan-4-yl] acetate
• SMILES: CC(=O)O[C@@H]1C[C@@H](c2cc(O)c(O)c(OCCc3cccnc3)c2)O[C@@H]([C@@H]2CSSC3(CCCCC3)[C@H]3CCC[C@@H](C3)Oc3cc(ccc3O)C2)C1
• InChI: InChI=1S/C41H51NO8S2/c1-26(43)48-33-22-36(29-19-35(45)40(46)39(20-29)47-16-12-27-7-6-15-42-24-27)50-37(23-33)30-17-28-10-11-34(44)38(18-28)49-32-9-5-8-31(21-32)41(52-51-25-30)13-3-2-4-14-41/h6-7,10-11,15,18-20,24,30-33,36-37,44-46H,2-5,8-9,12-14,16-17,21-23,25H2,1H3/t30-,31-,32-,33+,36-,37+/m0/s1
• InChIKey: WAJUTDNDCDQOAK-LEVIVBMPSA-N
• XLogP: 8.87
• TPSA: 127.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.99
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7S,12R)-17-hydroxyspiro[2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-triene-8,1'-cyclohexane]-12-yl]oxan-4-yl] acetate?

The IUPAC name of [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7S,12R)-17-hydroxyspiro[2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-triene-8,1'-cyclohexane]-12-yl]oxan-4-yl] acetate (CID 162823793) is [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7S,12R)-17-hydroxyspiro[2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-triene-8,1'-cyclohexane]-12-yl]oxan-4-yl] acetate.

What is the SMILES notation for [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7S,12R)-17-hydroxyspiro[2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-triene-8,1'-cyclohexane]-12-yl]oxan-4-yl] acetate?

The canonical SMILES for [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7S,12R)-17-hydroxyspiro[2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-triene-8,1'-cyclohexane]-12-yl]oxan-4-yl] acetate is CC(=O)O[C@@H]1C[C@@H](c2cc(O)c(O)c(OCCc3cccnc3)c2)O[C@@H]([C@@H]2CSSC3(CCCCC3)[C@H]3CCC[C@@H](C3)Oc3cc(ccc3O)C2)C1.

What is the InChIKey of [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7S,12R)-17-hydroxyspiro[2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-triene-8,1'-cyclohexane]-12-yl]oxan-4-yl] acetate?

The InChIKey is WAJUTDNDCDQOAK-LEVIVBMPSA-N. The full InChI is InChI=1S/C41H51NO8S2/c1-26(43)48-33-22-36(29-19-35(45)40(46)39(20-29)47-16-12-27-7-6-15-42-24-27)50-37(23-33)30-17-28-10-11-34(44)38(18-28)49-32-9-5-8-31(21-32)41(52-51-25-30)13-3-2-4-14-41/h6-7,10-11,15,18-20,24,30-33,36-37,44-46H,2-5,8-9,12-14,16-17,21-23,25H2,1H3/t30-,31-,32-,33+,36-,37+/m0/s1.

What are the key properties of [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7S,12R)-17-hydroxyspiro[2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-triene-8,1'-cyclohexane]-12-yl]oxan-4-yl] acetate?

[(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7S,12R)-17-hydroxyspiro[2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-triene-8,1'-cyclohexane]-12-yl]oxan-4-yl] acetate has a molecular weight of 749.99 g/mol, XLogP of 8.87, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7S,12R)-17-hydroxyspiro[2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-triene-8,1'-cyclohexane]-12-yl]oxan-4-yl] acetate is sourced from PubChem (CID 162823793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).