(Z)-4-[(1S,2S,9R,12R,14R,21S,23R)-12,16-dihydroxy-8,8,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,15,19-tetraen-23-yl]-2-methylbut-2-enoic acid

C38H46O9 — CID 162978676

About (Z)-4-[(1S,2S,9R,12R,14R,21S,23R)-12,16-dihydroxy-8,8,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,15,19-tetraen-23-yl]-2-methylbut-2-enoic acid

(Z)-4-[(1S,2S,9R,12R,14R,21S,23R)-12,16-dihydroxy-8,8,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,15,19-tetraen-23-yl]-2-methylbut-2-enoic acid (PubChem CID 162978676) has the molecular formula C38H46O9 and a molecular weight of 646.78 g/mol. Its IUPAC name is (Z)-4-[(1S,2S,9R,12R,14R,21S,23R)-12,16-dihydroxy-8,8,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,15,19-tetraen-23-yl]-2-methylbut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[(1S,2S,9R,12R,14R,21S,23R)-12,16-dihydroxy-8,8,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,15,19-tetraen-23-yl]-2-methylbut-2-enoic acid
• PubChem CID: 162978676
• Molecular Formula: C38H46O9
• Molecular Weight: 646.78 g/mol
• Exact Mass: 646.31
• IUPAC Name: (Z)-4-[(1S,2S,9R,12R,14R,21S,23R)-12,16-dihydroxy-8,8,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,15,19-tetraen-23-yl]-2-methylbut-2-enoic acid
• SMILES: CC(C)=CCc1c2c(c(O)c3c1OC(C)(C)[C@@H]1CC[C@@](C)(O)C[C@@H]31)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/C38H46O9/c1-18(2)9-10-21-30-26(22-17-36(8,44)13-12-23(22)34(4,5)45-30)29(40)27-28(39)24-15-20-16-25-35(6,7)47-37(32(20)41,14-11-19(3)33(42)43)38(24,25)46-31(21)27/h9,11,15,20,22-23,25,40,44H,10,12-14,16-17H2,1-8H3,(H,42,43)/b19-11-/t20-,22-,23-,25+,36-,37+,38-/m1/s1
• InChIKey: XBFHQQVVRIGWAO-DBTIAAHWSA-N
• XLogP: 6.13
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.78
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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,9R,12R,14R,21S,23R)-12,16-dihydroxy-8,8,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,15,19-tetraen-23-yl]-2-methylbut-2-enoic acid?

The IUPAC name of (Z)-4-[(1S,2S,9R,12R,14R,21S,23R)-12,16-dihydroxy-8,8,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,15,19-tetraen-23-yl]-2-methylbut-2-enoic acid (CID 162978676) is (Z)-4-[(1S,2S,9R,12R,14R,21S,23R)-12,16-dihydroxy-8,8,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,15,19-tetraen-23-yl]-2-methylbut-2-enoic acid.

What is the SMILES notation for (Z)-4-[(1S,2S,9R,12R,14R,21S,23R)-12,16-dihydroxy-8,8,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,15,19-tetraen-23-yl]-2-methylbut-2-enoic acid?

The canonical SMILES for (Z)-4-[(1S,2S,9R,12R,14R,21S,23R)-12,16-dihydroxy-8,8,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,15,19-tetraen-23-yl]-2-methylbut-2-enoic acid is CC(C)=CCc1c2c(c(O)c3c1OC(C)(C)[C@@H]1CC[C@@](C)(O)C[C@@H]31)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,9R,12R,14R,21S,23R)-12,16-dihydroxy-8,8,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,15,19-tetraen-23-yl]-2-methylbut-2-enoic acid?

The InChIKey is XBFHQQVVRIGWAO-DBTIAAHWSA-N. The full InChI is InChI=1S/C38H46O9/c1-18(2)9-10-21-30-26(22-17-36(8,44)13-12-23(22)34(4,5)45-30)29(40)27-28(39)24-15-20-16-25-35(6,7)47-37(32(20)41,14-11-19(3)33(42)43)38(24,25)46-31(21)27/h9,11,15,20,22-23,25,40,44H,10,12-14,16-17H2,1-8H3,(H,42,43)/b19-11-/t20-,22-,23-,25+,36-,37+,38-/m1/s1.

What are the key properties of (Z)-4-[(1S,2S,9R,12R,14R,21S,23R)-12,16-dihydroxy-8,8,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,15,19-tetraen-23-yl]-2-methylbut-2-enoic acid?

(Z)-4-[(1S,2S,9R,12R,14R,21S,23R)-12,16-dihydroxy-8,8,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,15,19-tetraen-23-yl]-2-methylbut-2-enoic acid has a molecular weight of 646.78 g/mol, XLogP of 6.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[(1S,2S,9R,12R,14R,21S,23R)-12,16-dihydroxy-8,8,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,15,19-tetraen-23-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 162978676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).