[(Z)-4-[(2S,8S,17S,19S)-12-hydroxy-8-(3-hydroxy-4-methylpent-4-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]but-2-en-2-yl] formate

C38H46O9 — CID 159419817

About [(Z)-4-[(2S,8S,17S,19S)-12-hydroxy-8-(3-hydroxy-4-methylpent-4-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]but-2-en-2-yl] formate

[(Z)-4-[(2S,8S,17S,19S)-12-hydroxy-8-(3-hydroxy-4-methylpent-4-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]but-2-en-2-yl] formate (PubChem CID 159419817) has the molecular formula C38H46O9 and a molecular weight of 646.78 g/mol. Its IUPAC name is [(Z)-4-[(2S,8S,17S,19S)-12-hydroxy-8-(3-hydroxy-4-methylpent-4-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]but-2-en-2-yl] formate.

Molecular Properties

• Compound Name: [(Z)-4-[(2S,8S,17S,19S)-12-hydroxy-8-(3-hydroxy-4-methylpent-4-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]but-2-en-2-yl] formate
• PubChem CID: 159419817
• Molecular Formula: C38H46O9
• Molecular Weight: 646.78 g/mol
• Exact Mass: 646.31
• IUPAC Name: [(Z)-4-[(2S,8S,17S,19S)-12-hydroxy-8-(3-hydroxy-4-methylpent-4-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]but-2-en-2-yl] formate
• SMILES: C=C(C)C(O)CC[C@]1(C)CCc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4CC1C(C)(C)O[C@]2(C/C=C(/C)OC=O)C4=O)C3=O
• InChI: InChI=1S/C38H46O9/c1-20(2)9-10-25-32-24(12-14-36(8,45-32)15-13-27(40)21(3)4)30(41)29-31(42)26-17-23-18-28-35(6,7)47-37(34(23)43,16-11-22(5)44-19-39)38(26,28)46-33(25)29/h9,11,17,19,23,27-28,40-41H,3,10,12-16,18H2,1-2,4-8H3/b22-11-/t23-,27?,28?,36+,37-,38-/m1/s1
• InChIKey: LPPVILAKSVOTHC-UQPQYBHFSA-N
• XLogP: 6.18
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.78
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[(2S,8S,17S,19S)-12-hydroxy-8-(3-hydroxy-4-methylpent-4-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]but-2-en-2-yl] formate?

The IUPAC name of [(Z)-4-[(2S,8S,17S,19S)-12-hydroxy-8-(3-hydroxy-4-methylpent-4-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]but-2-en-2-yl] formate (CID 159419817) is [(Z)-4-[(2S,8S,17S,19S)-12-hydroxy-8-(3-hydroxy-4-methylpent-4-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]but-2-en-2-yl] formate.

What is the SMILES notation for [(Z)-4-[(2S,8S,17S,19S)-12-hydroxy-8-(3-hydroxy-4-methylpent-4-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]but-2-en-2-yl] formate?

The canonical SMILES for [(Z)-4-[(2S,8S,17S,19S)-12-hydroxy-8-(3-hydroxy-4-methylpent-4-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]but-2-en-2-yl] formate is C=C(C)C(O)CC[C@]1(C)CCc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4CC1C(C)(C)O[C@]2(C/C=C(/C)OC=O)C4=O)C3=O.

What is the InChIKey of [(Z)-4-[(2S,8S,17S,19S)-12-hydroxy-8-(3-hydroxy-4-methylpent-4-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]but-2-en-2-yl] formate?

The InChIKey is LPPVILAKSVOTHC-UQPQYBHFSA-N. The full InChI is InChI=1S/C38H46O9/c1-20(2)9-10-25-32-24(12-14-36(8,45-32)15-13-27(40)21(3)4)30(41)29-31(42)26-17-23-18-28-35(6,7)47-37(34(23)43,16-11-22(5)44-19-39)38(26,28)46-33(25)29/h9,11,17,19,23,27-28,40-41H,3,10,12-16,18H2,1-2,4-8H3/b22-11-/t23-,27?,28?,36+,37-,38-/m1/s1.

What are the key properties of [(Z)-4-[(2S,8S,17S,19S)-12-hydroxy-8-(3-hydroxy-4-methylpent-4-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]but-2-en-2-yl] formate?

[(Z)-4-[(2S,8S,17S,19S)-12-hydroxy-8-(3-hydroxy-4-methylpent-4-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]but-2-en-2-yl] formate has a molecular weight of 646.78 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-4-[(2S,8S,17S,19S)-12-hydroxy-8-(3-hydroxy-4-methylpent-4-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]but-2-en-2-yl] formate is sourced from PubChem (CID 159419817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).