(2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-19-[(E)-4-morpholin-4-yl-4-oxobut-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

C46H61N3O8 — CID 10462962

About (2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-19-[(E)-4-morpholin-4-yl-4-oxobut-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-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-19-[(E)-4-morpholin-4-yl-4-oxobut-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 10462962) has the molecular formula C46H61N3O8 and a molecular weight of 784.01 g/mol. Its IUPAC name is (2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-19-[(E)-4-morpholin-4-yl-4-oxobut-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-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-19-[(E)-4-morpholin-4-yl-4-oxobut-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: 10462962
• Molecular Formula: C46H61N3O8
• Molecular Weight: 784.01 g/mol
• Exact Mass: 783.45
• IUPAC Name: (2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-19-[(E)-4-morpholin-4-yl-4-oxobut-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: CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(C3=O)C(N3CCN(C)CC3)[C@@H]3CC1C(C)(C)O[C@@]2(C/C=C/C(=O)N1CCOCC1)C3=O
• InChI: InChI=1S/C46H61N3O8/c1-28(2)11-9-16-44(7)18-15-30-38(51)35-39(52)36-37(49-21-19-47(8)20-22-49)32-27-33-43(5,6)57-45(42(32)53,17-10-12-34(50)48-23-25-54-26-24-48)46(33,36)56-41(35)31(40(30)55-44)14-13-29(3)4/h10-13,15,18,32-33,36-37,51H,9,14,16-17,19-27H2,1-8H3/b12-10+/t32-,33?,36?,37?,44+,45-,46-/m0/s1
• InChIKey: HBAAMTILQMHYTG-IHEZQTBDSA-N
• XLogP: 5.93
• TPSA: 118.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.01
LogP ≤ 5	5.93
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 (2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-19-[(E)-4-morpholin-4-yl-4-oxobut-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-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-19-[(E)-4-morpholin-4-yl-4-oxobut-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 10462962) is (2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-19-[(E)-4-morpholin-4-yl-4-oxobut-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-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-19-[(E)-4-morpholin-4-yl-4-oxobut-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-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-19-[(E)-4-morpholin-4-yl-4-oxobut-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 CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(C3=O)C(N3CCN(C)CC3)[C@@H]3CC1C(C)(C)O[C@@]2(C/C=C/C(=O)N1CCOCC1)C3=O.

What is the InChIKey of (2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-19-[(E)-4-morpholin-4-yl-4-oxobut-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 HBAAMTILQMHYTG-IHEZQTBDSA-N. The full InChI is InChI=1S/C46H61N3O8/c1-28(2)11-9-16-44(7)18-15-30-38(51)35-39(52)36-37(49-21-19-47(8)20-22-49)32-27-33-43(5,6)57-45(42(32)53,17-10-12-34(50)48-23-25-54-26-24-48)46(33,36)56-41(35)31(40(30)55-44)14-13-29(3)4/h10-13,15,18,32-33,36-37,51H,9,14,16-17,19-27H2,1-8H3/b12-10+/t32-,33?,36?,37?,44+,45-,46-/m0/s1.

What are the key properties of (2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-19-[(E)-4-morpholin-4-yl-4-oxobut-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-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-19-[(E)-4-morpholin-4-yl-4-oxobut-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 784.01 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8R,17S,19R)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-(4-methylpiperazin-1-yl)-19-[(E)-4-morpholin-4-yl-4-oxobut-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 10462962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).