[(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7R,12R)-17-hydroxy-7-[(N'-methylcarbamimidoyl)amino]spiro[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

C43H56N4O8S2 — CID 162903272

About [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7R,12R)-17-hydroxy-7-[(N'-methylcarbamimidoyl)amino]spiro[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,7R,12R)-17-hydroxy-7-[(N'-methylcarbamimidoyl)amino]spiro[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 162903272) has the molecular formula C43H56N4O8S2 and a molecular weight of 821.08 g/mol. Its IUPAC name is [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7R,12R)-17-hydroxy-7-[(N'-methylcarbamimidoyl)amino]spiro[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,7R,12R)-17-hydroxy-7-[(N'-methylcarbamimidoyl)amino]spiro[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: 162903272
• Molecular Formula: C43H56N4O8S2
• Molecular Weight: 821.08 g/mol
• Exact Mass: 820.35
• IUPAC Name: [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7R,12R)-17-hydroxy-7-[(N'-methylcarbamimidoyl)amino]spiro[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: C/N=C(\N)N[C@]12CCC[C@@H](C1)Oc1cc(ccc1O)C[C@H]([C@H]1C[C@H](OC(C)=O)C[C@@H](c3cc(O)c(O)c(OCCc4cccnc4)c3)O1)CSSC21CCCCC1
• InChI: InChI=1S/C43H56N4O8S2/c1-27(48)53-33-22-36(30-20-35(50)40(51)39(21-30)52-17-12-28-8-7-16-46-25-28)55-37(23-33)31-18-29-10-11-34(49)38(19-29)54-32-9-6-13-42(24-32,47-41(44)45-2)43(57-56-26-31)14-4-3-5-15-43/h7-8,10-11,16,19-21,25,31-33,36-37,49-51H,3-6,9,12-15,17-18,22-24,26H2,1-2H3,(H3,44,45,47)/t31-,32-,33+,36-,37+,42+/m0/s1
• InChIKey: MCRMZNCCXDVDOM-QAAOQRQNSA-N
• XLogP: 7.52
• TPSA: 177.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.08
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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,7R,12R)-17-hydroxy-7-[(N'-methylcarbamimidoyl)amino]spiro[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,7R,12R)-17-hydroxy-7-[(N'-methylcarbamimidoyl)amino]spiro[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 162903272) is [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7R,12R)-17-hydroxy-7-[(N'-methylcarbamimidoyl)amino]spiro[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,7R,12R)-17-hydroxy-7-[(N'-methylcarbamimidoyl)amino]spiro[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,7R,12R)-17-hydroxy-7-[(N'-methylcarbamimidoyl)amino]spiro[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 C/N=C(\N)N[C@]12CCC[C@@H](C1)Oc1cc(ccc1O)C[C@H]([C@H]1C[C@H](OC(C)=O)C[C@@H](c3cc(O)c(O)c(OCCc4cccnc4)c3)O1)CSSC21CCCCC1.

What is the InChIKey of [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7R,12R)-17-hydroxy-7-[(N'-methylcarbamimidoyl)amino]spiro[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 MCRMZNCCXDVDOM-QAAOQRQNSA-N. The full InChI is InChI=1S/C43H56N4O8S2/c1-27(48)53-33-22-36(30-20-35(50)40(51)39(21-30)52-17-12-28-8-7-16-46-25-28)55-37(23-33)31-18-29-10-11-34(49)38(19-29)54-32-9-6-13-42(24-32,47-41(44)45-2)43(57-56-26-31)14-4-3-5-15-43/h7-8,10-11,16,19-21,25,31-33,36-37,49-51H,3-6,9,12-15,17-18,22-24,26H2,1-2H3,(H3,44,45,47)/t31-,32-,33+,36-,37+,42+/m0/s1.

What are the key properties of [(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7R,12R)-17-hydroxy-7-[(N'-methylcarbamimidoyl)amino]spiro[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,7R,12R)-17-hydroxy-7-[(N'-methylcarbamimidoyl)amino]spiro[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 821.08 g/mol, XLogP of 7.52, 8 rotatable bonds, 5 hydrogen bond donors, and 12 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,7R,12R)-17-hydroxy-7-[(N'-methylcarbamimidoyl)amino]spiro[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 162903272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).