19-[(Z)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione

C50H58N2O9 — CID 23391875

About 19-[(Z)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione

19-[(Z)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione (PubChem CID 23391875) has the molecular formula C50H58N2O9 and a molecular weight of 831.02 g/mol. Its IUPAC name is 19-[(Z)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione.

Molecular Properties

• Compound Name: 19-[(Z)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione
• PubChem CID: 23391875
• Molecular Formula: C50H58N2O9
• Molecular Weight: 831.02 g/mol
• Exact Mass: 830.41
• IUPAC Name: 19-[(Z)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione
• SMILES: CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(C/C=C(/C)C(=O)N1CCN(Cc2ccc5c(c2)OCO5)CC1)C4=O)C3=O
• InChI: InChI=1S/C50H58N2O9/c1-29(2)10-9-17-48(8)18-16-34-41(53)40-42(54)36-25-33-26-39-47(6,7)61-49(45(33)55,50(36,39)60-44(40)35(43(34)59-48)13-11-30(3)4)19-15-31(5)46(56)52-22-20-51(21-23-52)27-32-12-14-37-38(24-32)58-28-57-37/h10-12,14-16,18,24-25,33,39,53H,9,13,17,19-23,26-28H2,1-8H3/b31-15-
• InChIKey: SACCCMHVXLHFFS-BVMLUPFRSA-N
• XLogP: 8.23
• TPSA: 124.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.02
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 19-[(Z)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione?

The IUPAC name of 19-[(Z)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione (CID 23391875) is 19-[(Z)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione.

What is the SMILES notation for 19-[(Z)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione?

The canonical SMILES for 19-[(Z)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione is CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(C/C=C(/C)C(=O)N1CCN(Cc2ccc5c(c2)OCO5)CC1)C4=O)C3=O.

What is the InChIKey of 19-[(Z)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione?

The InChIKey is SACCCMHVXLHFFS-BVMLUPFRSA-N. The full InChI is InChI=1S/C50H58N2O9/c1-29(2)10-9-17-48(8)18-16-34-41(53)40-42(54)36-25-33-26-39-47(6,7)61-49(45(33)55,50(36,39)60-44(40)35(43(34)59-48)13-11-30(3)4)19-15-31(5)46(56)52-22-20-51(21-23-52)27-32-12-14-37-38(24-32)58-28-57-37/h10-12,14-16,18,24-25,33,39,53H,9,13,17,19-23,26-28H2,1-8H3/b31-15-.

What are the key properties of 19-[(Z)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione?

19-[(Z)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione has a molecular weight of 831.02 g/mol, XLogP of 8.23, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[(Z)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-4-oxobut-2-enyl]-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione is sourced from PubChem (CID 23391875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).