(Z)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-5-(2-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-7-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid

C33H38O9 — CID 163184223

About (Z)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-5-(2-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-7-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid

(Z)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-5-(2-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-7-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid (PubChem CID 163184223) has the molecular formula C33H38O9 and a molecular weight of 578.66 g/mol. Its IUPAC name is (Z)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-5-(2-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-7-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-5-(2-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-7-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid
• PubChem CID: 163184223
• Molecular Formula: C33H38O9
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.25
• IUPAC Name: (Z)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-5-(2-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-7-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid
• SMILES: CC(C)=CCc1c(O)c(CC(O)=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(/C)C(=O)O)(C3=O)[C@@]14O2
• InChI: InChI=1S/C33H38O9/c1-15(2)8-9-19-25(35)20(14-22(34)16(3)4)28-24(26(19)36)27(37)21-12-18-13-23-31(6,7)42-32(29(18)38,33(21,23)41-28)11-10-17(5)30(39)40/h8,10,12,18,23,34-36H,9,11,13-14H2,1-7H3,(H,39,40)/b17-10-/t18-,23+,32+,33-/m1/s1
• InChIKey: HUSAZPAJDFNFAJ-HHBCDRSBSA-N
• XLogP: 5.43
• TPSA: 150.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-5-(2-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-7-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid?

The IUPAC name of (Z)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-5-(2-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-7-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid (CID 163184223) is (Z)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-5-(2-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-7-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid.

What is the SMILES notation for (Z)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-5-(2-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-7-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid?

The canonical SMILES for (Z)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-5-(2-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-7-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid is CC(C)=CCc1c(O)c(CC(O)=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(/C)C(=O)O)(C3=O)[C@@]14O2.

What is the InChIKey of (Z)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-5-(2-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-7-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid?

The InChIKey is HUSAZPAJDFNFAJ-HHBCDRSBSA-N. The full InChI is InChI=1S/C33H38O9/c1-15(2)8-9-19-25(35)20(14-22(34)16(3)4)28-24(26(19)36)27(37)21-12-18-13-23-31(6,7)42-32(29(18)38,33(21,23)41-28)11-10-17(5)30(39)40/h8,10,12,18,23,34-36H,9,11,13-14H2,1-7H3,(H,39,40)/b17-10-/t18-,23+,32+,33-/m1/s1.

What are the key properties of (Z)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-5-(2-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-7-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid?

(Z)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-5-(2-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-7-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid has a molecular weight of 578.66 g/mol, XLogP of 5.43, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[(1S,2S,13S,15R)-6,8-dihydroxy-5-(2-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-7-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 163184223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).