(2S,8R,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-19-[(E)-4-oxo-4-piperidin-1-ylbut-2-enyl]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione

C43H55NO8 — CID 10259263

About (2S,8R,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-19-[(E)-4-oxo-4-piperidin-1-ylbut-2-enyl]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione

(2S,8R,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-19-[(E)-4-oxo-4-piperidin-1-ylbut-2-enyl]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione (PubChem CID 10259263) has the molecular formula C43H55NO8 and a molecular weight of 713.91 g/mol. Its IUPAC name is (2S,8R,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-19-[(E)-4-oxo-4-piperidin-1-ylbut-2-enyl]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione.

Molecular Properties

• Compound Name: (2S,8R,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-19-[(E)-4-oxo-4-piperidin-1-ylbut-2-enyl]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione
• PubChem CID: 10259263
• Molecular Formula: C43H55NO8
• Molecular Weight: 713.91 g/mol
• Exact Mass: 713.39
• IUPAC Name: (2S,8R,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-19-[(E)-4-oxo-4-piperidin-1-ylbut-2-enyl]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione
• SMILES: COC1C2C(=O)c3c(O)c4c(c(CC=C(C)C)c3O[C@@]23C2C[C@@H]1C(=O)[C@]3(C/C=C/C(=O)N1CCCCC1)OC2(C)C)O[C@](C)(CCC=C(C)C)C=C4
• InChI: InChI=1S/C43H55NO8/c1-25(2)14-12-19-41(7)21-18-27-34(46)32-35(47)33-38(49-8)29-24-30-40(5,6)52-42(39(29)48,20-13-15-31(45)44-22-10-9-11-23-44)43(30,33)51-37(32)28(36(27)50-41)17-16-26(3)4/h13-16,18,21,29-30,33,38,46H,9-12,17,19-20,22-24H2,1-8H3/b15-13+/t29-,30?,33?,38?,41+,42-,43-/m0/s1
• InChIKey: GHPNPOHDJBQVEI-KWLTYUQNSA-N
• XLogP: 7.48
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.91
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
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 (2S,8R,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-19-[(E)-4-oxo-4-piperidin-1-ylbut-2-enyl]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione?

The IUPAC name of (2S,8R,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-19-[(E)-4-oxo-4-piperidin-1-ylbut-2-enyl]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione (CID 10259263) is (2S,8R,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-19-[(E)-4-oxo-4-piperidin-1-ylbut-2-enyl]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione.

What is the SMILES notation for (2S,8R,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-19-[(E)-4-oxo-4-piperidin-1-ylbut-2-enyl]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione?

The canonical SMILES for (2S,8R,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-19-[(E)-4-oxo-4-piperidin-1-ylbut-2-enyl]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione is COC1C2C(=O)c3c(O)c4c(c(CC=C(C)C)c3O[C@@]23C2C[C@@H]1C(=O)[C@]3(C/C=C/C(=O)N1CCCCC1)OC2(C)C)O[C@](C)(CCC=C(C)C)C=C4.

What is the InChIKey of (2S,8R,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-19-[(E)-4-oxo-4-piperidin-1-ylbut-2-enyl]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione?

The InChIKey is GHPNPOHDJBQVEI-KWLTYUQNSA-N. The full InChI is InChI=1S/C43H55NO8/c1-25(2)14-12-19-41(7)21-18-27-34(46)32-35(47)33-38(49-8)29-24-30-40(5,6)52-42(39(29)48,20-13-15-31(45)44-22-10-9-11-23-44)43(30,33)51-37(32)28(36(27)50-41)17-16-26(3)4/h13-16,18,21,29-30,33,38,46H,9-12,17,19-20,22-24H2,1-8H3/b15-13+/t29-,30?,33?,38?,41+,42-,43-/m0/s1.

What are the key properties of (2S,8R,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-19-[(E)-4-oxo-4-piperidin-1-ylbut-2-enyl]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione?

(2S,8R,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-19-[(E)-4-oxo-4-piperidin-1-ylbut-2-enyl]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione has a molecular weight of 713.91 g/mol, XLogP of 7.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8R,17S,19R)-12-hydroxy-16-methoxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-19-[(E)-4-oxo-4-piperidin-1-ylbut-2-enyl]-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraene-14,18-dione is sourced from PubChem (CID 10259263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).