(Z)-4-[(1S,12R,15R)-1,3,8,10-tetrahydroxy-15-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-14-methyl-5,6-dioxo-13-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),3,7,9-tetraen-7-yl]but-3-enoic acid

C26H28O12 — CID 163055475

About (Z)-4-[(1S,12R,15R)-1,3,8,10-tetrahydroxy-15-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-14-methyl-5,6-dioxo-13-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),3,7,9-tetraen-7-yl]but-3-enoic acid

(Z)-4-[(1S,12R,15R)-1,3,8,10-tetrahydroxy-15-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-14-methyl-5,6-dioxo-13-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),3,7,9-tetraen-7-yl]but-3-enoic acid (PubChem CID 163055475) has the molecular formula C26H28O12 and a molecular weight of 532.50 g/mol. Its IUPAC name is (Z)-4-[(1S,12R,15R)-1,3,8,10-tetrahydroxy-15-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-14-methyl-5,6-dioxo-13-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),3,7,9-tetraen-7-yl]but-3-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[(1S,12R,15R)-1,3,8,10-tetrahydroxy-15-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-14-methyl-5,6-dioxo-13-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),3,7,9-tetraen-7-yl]but-3-enoic acid
• PubChem CID: 163055475
• Molecular Formula: C26H28O12
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.16
• IUPAC Name: (Z)-4-[(1S,12R,15R)-1,3,8,10-tetrahydroxy-15-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-14-methyl-5,6-dioxo-13-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),3,7,9-tetraen-7-yl]but-3-enoic acid
• SMILES: CC1O[C@@H]2C[C@@H](O[C@H]3CC[C@H](O)[C@H](C)O3)[C@]1(O)c1c(O)c3c(c(O)c12)C(O)=C(/C=C\CC(=O)O)C(=O)C3=O
• InChI: InChI=1S/C26H28O12/c1-9-12(27)6-7-16(36-9)38-14-8-13-17-20(26(14,35)10(2)37-13)24(33)19-18(23(17)32)21(30)11(22(31)25(19)34)4-3-5-15(28)29/h3-4,9-10,12-14,16,27,30,32-33,35H,5-8H2,1-2H3,(H,28,29)/b4-3-/t9-,10?,12-,13+,14+,16-,26-/m0/s1
• InChIKey: SPWCLBWMLZVBIO-TVKLASSJSA-N
• XLogP: 1.49
• TPSA: 200.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(1S,12R,15R)-1,3,8,10-tetrahydroxy-15-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-14-methyl-5,6-dioxo-13-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),3,7,9-tetraen-7-yl]but-3-enoic acid?

The IUPAC name of (Z)-4-[(1S,12R,15R)-1,3,8,10-tetrahydroxy-15-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-14-methyl-5,6-dioxo-13-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),3,7,9-tetraen-7-yl]but-3-enoic acid (CID 163055475) is (Z)-4-[(1S,12R,15R)-1,3,8,10-tetrahydroxy-15-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-14-methyl-5,6-dioxo-13-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),3,7,9-tetraen-7-yl]but-3-enoic acid.

What is the SMILES notation for (Z)-4-[(1S,12R,15R)-1,3,8,10-tetrahydroxy-15-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-14-methyl-5,6-dioxo-13-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),3,7,9-tetraen-7-yl]but-3-enoic acid?

The canonical SMILES for (Z)-4-[(1S,12R,15R)-1,3,8,10-tetrahydroxy-15-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-14-methyl-5,6-dioxo-13-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),3,7,9-tetraen-7-yl]but-3-enoic acid is CC1O[C@@H]2C[C@@H](O[C@H]3CC[C@H](O)[C@H](C)O3)[C@]1(O)c1c(O)c3c(c(O)c12)C(O)=C(/C=C\CC(=O)O)C(=O)C3=O.

What is the InChIKey of (Z)-4-[(1S,12R,15R)-1,3,8,10-tetrahydroxy-15-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-14-methyl-5,6-dioxo-13-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),3,7,9-tetraen-7-yl]but-3-enoic acid?

The InChIKey is SPWCLBWMLZVBIO-TVKLASSJSA-N. The full InChI is InChI=1S/C26H28O12/c1-9-12(27)6-7-16(36-9)38-14-8-13-17-20(26(14,35)10(2)37-13)24(33)19-18(23(17)32)21(30)11(22(31)25(19)34)4-3-5-15(28)29/h3-4,9-10,12-14,16,27,30,32-33,35H,5-8H2,1-2H3,(H,28,29)/b4-3-/t9-,10?,12-,13+,14+,16-,26-/m0/s1.

What are the key properties of (Z)-4-[(1S,12R,15R)-1,3,8,10-tetrahydroxy-15-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-14-methyl-5,6-dioxo-13-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),3,7,9-tetraen-7-yl]but-3-enoic acid?

(Z)-4-[(1S,12R,15R)-1,3,8,10-tetrahydroxy-15-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-14-methyl-5,6-dioxo-13-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),3,7,9-tetraen-7-yl]but-3-enoic acid has a molecular weight of 532.50 g/mol, XLogP of 1.49, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[(1S,12R,15R)-1,3,8,10-tetrahydroxy-15-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-14-methyl-5,6-dioxo-13-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),3,7,9-tetraen-7-yl]but-3-enoic acid is sourced from PubChem (CID 163055475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).