(Z)-4-[(1S,2S,8R,11R,12R,19R,21R)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid

C39H46O9 — CID 163076683

About (Z)-4-[(1S,2S,8R,11R,12R,19R,21R)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid

(Z)-4-[(1S,2S,8R,11R,12R,19R,21R)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid (PubChem CID 163076683) has the molecular formula C39H46O9 and a molecular weight of 658.79 g/mol. Its IUPAC name is (Z)-4-[(1S,2S,8R,11R,12R,19R,21R)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[(1S,2S,8R,11R,12R,19R,21R)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid
• PubChem CID: 163076683
• Molecular Formula: C39H46O9
• Molecular Weight: 658.79 g/mol
• Exact Mass: 658.31
• IUPAC Name: (Z)-4-[(1S,2S,8R,11R,12R,19R,21R)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C)C[C@H]1c1c(O)c3c(c(CC=C(C)C)c1O2)O[C@]12C(=C[C@]4(OC)C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O
• InChI: InChI=1S/C39H46O9/c1-19(2)10-11-23-31-27(24-16-36(8,46-31)14-13-22(24)20(3)4)30(41)28-29(40)25-17-37(45-9)18-26-35(6,7)48-38(34(37)44,15-12-21(5)33(42)43)39(25,26)47-32(23)28/h10,12,17,22,24,26,41H,3,11,13-16,18H2,1-2,4-9H3,(H,42,43)/b21-12-/t22-,24+,26-,36+,37-,38-,39+/m0/s1
• InChIKey: ADCLULBCVNNGML-AZIKUNIOSA-N
• XLogP: 6.71
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.79
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
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,8R,11R,12R,19R,21R)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid?

The IUPAC name of (Z)-4-[(1S,2S,8R,11R,12R,19R,21R)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid (CID 163076683) is (Z)-4-[(1S,2S,8R,11R,12R,19R,21R)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid.

What is the SMILES notation for (Z)-4-[(1S,2S,8R,11R,12R,19R,21R)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid?

The canonical SMILES for (Z)-4-[(1S,2S,8R,11R,12R,19R,21R)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid is C=C(C)[C@@H]1CC[C@]2(C)C[C@H]1c1c(O)c3c(c(CC=C(C)C)c1O2)O[C@]12C(=C[C@]4(OC)C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O.

What is the InChIKey of (Z)-4-[(1S,2S,8R,11R,12R,19R,21R)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid?

The InChIKey is ADCLULBCVNNGML-AZIKUNIOSA-N. The full InChI is InChI=1S/C39H46O9/c1-19(2)10-11-23-31-27(24-16-36(8,46-31)14-13-22(24)20(3)4)30(41)28-29(40)25-17-37(45-9)18-26-35(6,7)48-38(34(37)44,15-12-21(5)33(42)43)39(25,26)47-32(23)28/h10,12,17,22,24,26,41H,3,11,13-16,18H2,1-2,4-9H3,(H,42,43)/b21-12-/t22-,24+,26-,36+,37-,38-,39+/m0/s1.

What are the key properties of (Z)-4-[(1S,2S,8R,11R,12R,19R,21R)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid?

(Z)-4-[(1S,2S,8R,11R,12R,19R,21R)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid has a molecular weight of 658.79 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[(1S,2S,8R,11R,12R,19R,21R)-14-hydroxy-19-methoxy-8,23,23-trimethyl-5-(3-methylbut-2-enyl)-16,20-dioxo-11-prop-1-en-2-yl-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 163076683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).