(6E)-14-acetyl-19-hydroxy-20-(3-hydroxypropanethioyl)-6-(3-hydroxy-1-sulfanylpropylidene)-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,10,13,15,18,20,22-nonaene-7,9,17-trione

C36H32O11S2 — CID 177416186

About (6E)-14-acetyl-19-hydroxy-20-(3-hydroxypropanethioyl)-6-(3-hydroxy-1-sulfanylpropylidene)-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,10,13,15,18,20,22-nonaene-7,9,17-trione

(6E)-14-acetyl-19-hydroxy-20-(3-hydroxypropanethioyl)-6-(3-hydroxy-1-sulfanylpropylidene)-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,10,13,15,18,20,22-nonaene-7,9,17-trione (PubChem CID 177416186) has the molecular formula C36H32O11S2 and a molecular weight of 704.77 g/mol. Its IUPAC name is (6E)-14-acetyl-19-hydroxy-20-(3-hydroxypropanethioyl)-6-(3-hydroxy-1-sulfanylpropylidene)-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,10,13,15,18,20,22-nonaene-7,9,17-trione.

Molecular Properties

• Compound Name: (6E)-14-acetyl-19-hydroxy-20-(3-hydroxypropanethioyl)-6-(3-hydroxy-1-sulfanylpropylidene)-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,10,13,15,18,20,22-nonaene-7,9,17-trione
• PubChem CID: 177416186
• Molecular Formula: C36H32O11S2
• Molecular Weight: 704.77 g/mol
• Exact Mass: 704.14
• IUPAC Name: (6E)-14-acetyl-19-hydroxy-20-(3-hydroxypropanethioyl)-6-(3-hydroxy-1-sulfanylpropylidene)-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,10,13,15,18,20,22-nonaene-7,9,17-trione
• SMILES: COc1c2c3c4c(c(OC)c(=O)c5c(=O)/c(=C(/S)CCO)c(OC)c(c6c(OC)c(C(=S)CCO)c(O)c(c1=O)c36)c54)CC(C)=C2C(C)=O
• InChI: InChI=1S/C36H32O11S2/c1-12-11-14-18-21-23-26(25-22(18)27(31(42)33(14)44-3)29(40)19(34(25)45-4)15(48)7-9-37)35(46-5)20(16(49)8-10-38)30(41)28(23)32(43)36(47-6)24(21)17(12)13(2)39/h37-38,41,48H,7-11H2,1-6H3/b19-15-
• InChIKey: JJTBJSYWZJUWNI-CYVLTUHYSA-N
• XLogP: 3.15
• TPSA: 165.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.77
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E)-14-acetyl-19-hydroxy-20-(3-hydroxypropanethioyl)-6-(3-hydroxy-1-sulfanylpropylidene)-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,10,13,15,18,20,22-nonaene-7,9,17-trione?

The IUPAC name of (6E)-14-acetyl-19-hydroxy-20-(3-hydroxypropanethioyl)-6-(3-hydroxy-1-sulfanylpropylidene)-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,10,13,15,18,20,22-nonaene-7,9,17-trione (CID 177416186) is (6E)-14-acetyl-19-hydroxy-20-(3-hydroxypropanethioyl)-6-(3-hydroxy-1-sulfanylpropylidene)-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,10,13,15,18,20,22-nonaene-7,9,17-trione.

What is the SMILES notation for (6E)-14-acetyl-19-hydroxy-20-(3-hydroxypropanethioyl)-6-(3-hydroxy-1-sulfanylpropylidene)-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,10,13,15,18,20,22-nonaene-7,9,17-trione?

The canonical SMILES for (6E)-14-acetyl-19-hydroxy-20-(3-hydroxypropanethioyl)-6-(3-hydroxy-1-sulfanylpropylidene)-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,10,13,15,18,20,22-nonaene-7,9,17-trione is COc1c2c3c4c(c(OC)c(=O)c5c(=O)/c(=C(/S)CCO)c(OC)c(c6c(OC)c(C(=S)CCO)c(O)c(c1=O)c36)c54)CC(C)=C2C(C)=O.

What is the InChIKey of (6E)-14-acetyl-19-hydroxy-20-(3-hydroxypropanethioyl)-6-(3-hydroxy-1-sulfanylpropylidene)-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,10,13,15,18,20,22-nonaene-7,9,17-trione?

The InChIKey is JJTBJSYWZJUWNI-CYVLTUHYSA-N. The full InChI is InChI=1S/C36H32O11S2/c1-12-11-14-18-21-23-26(25-22(18)27(31(42)33(14)44-3)29(40)19(34(25)45-4)15(48)7-9-37)35(46-5)20(16(49)8-10-38)30(41)28(23)32(43)36(47-6)24(21)17(12)13(2)39/h37-38,41,48H,7-11H2,1-6H3/b19-15-.

What are the key properties of (6E)-14-acetyl-19-hydroxy-20-(3-hydroxypropanethioyl)-6-(3-hydroxy-1-sulfanylpropylidene)-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,10,13,15,18,20,22-nonaene-7,9,17-trione?

(6E)-14-acetyl-19-hydroxy-20-(3-hydroxypropanethioyl)-6-(3-hydroxy-1-sulfanylpropylidene)-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,10,13,15,18,20,22-nonaene-7,9,17-trione has a molecular weight of 704.77 g/mol, XLogP of 3.15, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-14-acetyl-19-hydroxy-20-(3-hydroxypropanethioyl)-6-(3-hydroxy-1-sulfanylpropylidene)-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,10,13,15,18,20,22-nonaene-7,9,17-trione is sourced from PubChem (CID 177416186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).