2-[[14-acetyl-20-(carboxymethylsulfanyl)-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-6-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]sulfanyl]acetic acid

C34H28O13S2 — CID 100949729

About 2-[[14-acetyl-20-(carboxymethylsulfanyl)-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-6-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]sulfanyl]acetic acid

2-[[14-acetyl-20-(carboxymethylsulfanyl)-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-6-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]sulfanyl]acetic acid (PubChem CID 100949729) has the molecular formula C34H28O13S2 and a molecular weight of 708.72 g/mol. Its IUPAC name is 2-[[14-acetyl-20-(carboxymethylsulfanyl)-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-6-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[14-acetyl-20-(carboxymethylsulfanyl)-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-6-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]sulfanyl]acetic acid
• PubChem CID: 100949729
• Molecular Formula: C34H28O13S2
• Molecular Weight: 708.72 g/mol
• Exact Mass: 708.10
• IUPAC Name: 2-[[14-acetyl-20-(carboxymethylsulfanyl)-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-6-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]sulfanyl]acetic acid
• SMILES: COc1c(O)c2c(=O)c(SCC(=O)O)c(OC)c3c4c(OC)c(SCC(=O)O)c(=O)c5c(O)c(OC)c6c(c(c1CC(C)=C6C(C)=O)c23)c54
• InChI: InChI=1S/C34H28O13S2/c1-10-7-12-16-17-19-22(21-18(16)23(25(40)29(12)44-3)27(42)33(31(21)46-5)48-8-13(36)37)32(47-6)34(49-9-14(38)39)28(43)24(19)26(41)30(45-4)20(17)15(10)11(2)35/h40-41H,7-9H2,1-6H3,(H,36,37)(H,38,39)
• InChIKey: LTRRRPDHMTXNFR-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 203.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.72
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[14-acetyl-20-(carboxymethylsulfanyl)-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-6-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]sulfanyl]acetic acid?

The IUPAC name of 2-[[14-acetyl-20-(carboxymethylsulfanyl)-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-6-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]sulfanyl]acetic acid (CID 100949729) is 2-[[14-acetyl-20-(carboxymethylsulfanyl)-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-6-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[14-acetyl-20-(carboxymethylsulfanyl)-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-6-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[14-acetyl-20-(carboxymethylsulfanyl)-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-6-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]sulfanyl]acetic acid is COc1c(O)c2c(=O)c(SCC(=O)O)c(OC)c3c4c(OC)c(SCC(=O)O)c(=O)c5c(O)c(OC)c6c(c(c1CC(C)=C6C(C)=O)c23)c54.

What is the InChIKey of 2-[[14-acetyl-20-(carboxymethylsulfanyl)-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-6-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]sulfanyl]acetic acid?

The InChIKey is LTRRRPDHMTXNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28O13S2/c1-10-7-12-16-17-19-22(21-18(16)23(25(40)29(12)44-3)27(42)33(31(21)46-5)48-8-13(36)37)32(47-6)34(49-9-14(38)39)28(43)24(19)26(41)30(45-4)20(17)15(10)11(2)35/h40-41H,7-9H2,1-6H3,(H,36,37)(H,38,39).

What are the key properties of 2-[[14-acetyl-20-(carboxymethylsulfanyl)-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-6-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]sulfanyl]acetic acid?

2-[[14-acetyl-20-(carboxymethylsulfanyl)-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-6-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]sulfanyl]acetic acid has a molecular weight of 708.72 g/mol, XLogP of 4.61, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[14-acetyl-20-(carboxymethylsulfanyl)-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methyl-7,19-dioxo-6-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,17,20-decaenyl]sulfanyl]acetic acid is sourced from PubChem (CID 100949729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).