5-[(12,13-diacetyl-9,16-dihydroxy-5,10,15,20-tetramethoxy-7,18-dioxo-6-hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2,4(21),5,8,10,15,17(22),19-nonaenyl)sulfanyl]pentane-1-sulfonic acid

C35H34O13S2 — CID 46840675

About 5-[(12,13-diacetyl-9,16-dihydroxy-5,10,15,20-tetramethoxy-7,18-dioxo-6-hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2,4(21),5,8,10,15,17(22),19-nonaenyl)sulfanyl]pentane-1-sulfonic acid

5-[(12,13-diacetyl-9,16-dihydroxy-5,10,15,20-tetramethoxy-7,18-dioxo-6-hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2,4(21),5,8,10,15,17(22),19-nonaenyl)sulfanyl]pentane-1-sulfonic acid (PubChem CID 46840675) has the molecular formula C35H34O13S2 and a molecular weight of 726.78 g/mol. Its IUPAC name is 5-[(12,13-diacetyl-9,16-dihydroxy-5,10,15,20-tetramethoxy-7,18-dioxo-6-hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2,4(21),5,8,10,15,17(22),19-nonaenyl)sulfanyl]pentane-1-sulfonic acid.

Molecular Properties

• Compound Name: 5-[(12,13-diacetyl-9,16-dihydroxy-5,10,15,20-tetramethoxy-7,18-dioxo-6-hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2,4(21),5,8,10,15,17(22),19-nonaenyl)sulfanyl]pentane-1-sulfonic acid
• PubChem CID: 46840675
• Molecular Formula: C35H34O13S2
• Molecular Weight: 726.78 g/mol
• Exact Mass: 726.14
• IUPAC Name: 5-[(12,13-diacetyl-9,16-dihydroxy-5,10,15,20-tetramethoxy-7,18-dioxo-6-hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2,4(21),5,8,10,15,17(22),19-nonaenyl)sulfanyl]pentane-1-sulfonic acid
• SMILES: COc1c(O)c2c(=O)cc(OC)c3c4c(OC)c(SCCCCCS(=O)(=O)O)c(=O)c5c(O)c(OC)c6c(c(c1C(C(C)=O)C6C(C)=O)c23)c54
• InChI: InChI=1S/C35H34O13S2/c1-13(36)17-18(14(2)37)26-23-22-21-19(29(39)32(46-4)25(17)22)15(38)12-16(45-3)20(21)27-24(23)28(30(40)33(26)47-5)31(41)35(34(27)48-6)49-10-8-7-9-11-50(42,43)44/h12,17-18,39-40H,7-11H2,1-6H3,(H,42,43,44)
• InChIKey: CKRGXEMIDATKKP-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 200.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.78
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(12,13-diacetyl-9,16-dihydroxy-5,10,15,20-tetramethoxy-7,18-dioxo-6-hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2,4(21),5,8,10,15,17(22),19-nonaenyl)sulfanyl]pentane-1-sulfonic acid?

The IUPAC name of 5-[(12,13-diacetyl-9,16-dihydroxy-5,10,15,20-tetramethoxy-7,18-dioxo-6-hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2,4(21),5,8,10,15,17(22),19-nonaenyl)sulfanyl]pentane-1-sulfonic acid (CID 46840675) is 5-[(12,13-diacetyl-9,16-dihydroxy-5,10,15,20-tetramethoxy-7,18-dioxo-6-hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2,4(21),5,8,10,15,17(22),19-nonaenyl)sulfanyl]pentane-1-sulfonic acid.

What is the SMILES notation for 5-[(12,13-diacetyl-9,16-dihydroxy-5,10,15,20-tetramethoxy-7,18-dioxo-6-hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2,4(21),5,8,10,15,17(22),19-nonaenyl)sulfanyl]pentane-1-sulfonic acid?

The canonical SMILES for 5-[(12,13-diacetyl-9,16-dihydroxy-5,10,15,20-tetramethoxy-7,18-dioxo-6-hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2,4(21),5,8,10,15,17(22),19-nonaenyl)sulfanyl]pentane-1-sulfonic acid is COc1c(O)c2c(=O)cc(OC)c3c4c(OC)c(SCCCCCS(=O)(=O)O)c(=O)c5c(O)c(OC)c6c(c(c1C(C(C)=O)C6C(C)=O)c23)c54.

What is the InChIKey of 5-[(12,13-diacetyl-9,16-dihydroxy-5,10,15,20-tetramethoxy-7,18-dioxo-6-hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2,4(21),5,8,10,15,17(22),19-nonaenyl)sulfanyl]pentane-1-sulfonic acid?

The InChIKey is CKRGXEMIDATKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34O13S2/c1-13(36)17-18(14(2)37)26-23-22-21-19(29(39)32(46-4)25(17)22)15(38)12-16(45-3)20(21)27-24(23)28(30(40)33(26)47-5)31(41)35(34(27)48-6)49-10-8-7-9-11-50(42,43)44/h12,17-18,39-40H,7-11H2,1-6H3,(H,42,43,44).

What are the key properties of 5-[(12,13-diacetyl-9,16-dihydroxy-5,10,15,20-tetramethoxy-7,18-dioxo-6-hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2,4(21),5,8,10,15,17(22),19-nonaenyl)sulfanyl]pentane-1-sulfonic acid?

5-[(12,13-diacetyl-9,16-dihydroxy-5,10,15,20-tetramethoxy-7,18-dioxo-6-hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2,4(21),5,8,10,15,17(22),19-nonaenyl)sulfanyl]pentane-1-sulfonic acid has a molecular weight of 726.78 g/mol, XLogP of 4.85, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(12,13-diacetyl-9,16-dihydroxy-5,10,15,20-tetramethoxy-7,18-dioxo-6-hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2,4(21),5,8,10,15,17(22),19-nonaenyl)sulfanyl]pentane-1-sulfonic acid is sourced from PubChem (CID 46840675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).