[(Z)-4-[(2S,8R,10S,17S,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-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 158108258

About [(Z)-4-[(2S,8R,10S,17S,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-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,8R,10S,17S,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-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 158108258) has the molecular formula C38H46O9 and a molecular weight of 646.78 g/mol. Its IUPAC name is [(Z)-4-[(2S,8R,10S,17S,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-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,8R,10S,17S,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-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: 158108258
• Molecular Formula: C38H46O9
• Molecular Weight: 646.78 g/mol
• Exact Mass: 646.31
• IUPAC Name: [(Z)-4-[(2S,8R,10S,17S,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-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: CC(C)=CCC[C@]1(C)C[C@H](O)c2c(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)10-9-14-36(8)18-26(40)28-31(42)29-30(41)25-16-23-17-27-35(6,7)47-37(34(23)43,15-13-22(5)44-19-39)38(25,27)46-33(29)24(32(28)45-36)12-11-21(3)4/h10-11,13,16,19,23,26-27,40,42H,9,12,14-15,17-18H2,1-8H3/b22-13-/t23-,26+,27?,36-,37-,38-/m1/s1
• InChIKey: FQCIAFWZLWMCNQ-ASMROVKTSA-N
• XLogP: 6.70
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.78
LogP ≤ 5	6.70
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,8R,10S,17S,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-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,8R,10S,17S,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-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 158108258) is [(Z)-4-[(2S,8R,10S,17S,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-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,8R,10S,17S,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-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,8R,10S,17S,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-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 CC(C)=CCC[C@]1(C)C[C@H](O)c2c(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,8R,10S,17S,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-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 FQCIAFWZLWMCNQ-ASMROVKTSA-N. The full InChI is InChI=1S/C38H46O9/c1-20(2)10-9-14-36(8)18-26(40)28-31(42)29-30(41)25-16-23-17-27-35(6,7)47-37(34(23)43,15-13-22(5)44-19-39)38(25,27)46-33(29)24(32(28)45-36)12-11-21(3)4/h10-11,13,16,19,23,26-27,40,42H,9,12,14-15,17-18H2,1-8H3/b22-13-/t23-,26+,27?,36-,37-,38-/m1/s1.

What are the key properties of [(Z)-4-[(2S,8R,10S,17S,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-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,8R,10S,17S,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-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 6.70, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-4-[(2S,8R,10S,17S,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-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 158108258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).