2-methyl-N-piperidin-1-yl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enamide

C54H76N4O12 — CID 123671095

About 2-methyl-N-piperidin-1-yl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enamide

2-methyl-N-piperidin-1-yl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enamide (PubChem CID 123671095) has the molecular formula C54H76N4O12 and a molecular weight of 973.22 g/mol. Its IUPAC name is 2-methyl-N-piperidin-1-yl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enamide.

Molecular Properties

• Compound Name: 2-methyl-N-piperidin-1-yl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enamide
• PubChem CID: 123671095
• Molecular Formula: C54H76N4O12
• Molecular Weight: 973.22 g/mol
• Exact Mass: 972.55
• IUPAC Name: 2-methyl-N-piperidin-1-yl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enamide
• SMILES: CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C(=O)C2C(NN4CCCCC4)C4CC5C(C)(C)OC(CC=C(C)C(=O)NN6CCCCC6)(C4=O)C25O3)O1
• InChI: InChI=1S/C54H76N4O12/c1-30(2)16-15-21-52(8)22-20-34-45(68-52)33(18-17-31(3)4)47-38(46(34)67-50-44(63)43(62)41(60)36(29-59)66-50)42(61)39-40(55-57-24-11-9-12-25-57)35-28-37-51(6,7)70-53(48(35)64,54(37,39)69-47)23-19-32(5)49(65)56-58-26-13-10-14-27-58/h16-17,19-20,22,35-37,39-41,43-44,50,55,59-60,62-63H,9-15,18,21,23-29H2,1-8H3,(H,56,65)/t35?,36-,37?,39?,40?,41-,43-,44-,50+,52?,53?,54?/m1/s1
• InChIKey: FGQRSTWTTOXEEO-IJZVINLBSA-N
• XLogP: 5.19
• TPSA: 208.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	973.22
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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 2-methyl-N-piperidin-1-yl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enamide?

The IUPAC name of 2-methyl-N-piperidin-1-yl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enamide (CID 123671095) is 2-methyl-N-piperidin-1-yl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enamide.

What is the SMILES notation for 2-methyl-N-piperidin-1-yl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enamide?

The canonical SMILES for 2-methyl-N-piperidin-1-yl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enamide is CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C(=O)C2C(NN4CCCCC4)C4CC5C(C)(C)OC(CC=C(C)C(=O)NN6CCCCC6)(C4=O)C25O3)O1.

What is the InChIKey of 2-methyl-N-piperidin-1-yl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enamide?

The InChIKey is FGQRSTWTTOXEEO-IJZVINLBSA-N. The full InChI is InChI=1S/C54H76N4O12/c1-30(2)16-15-21-52(8)22-20-34-45(68-52)33(18-17-31(3)4)47-38(46(34)67-50-44(63)43(62)41(60)36(29-59)66-50)42(61)39-40(55-57-24-11-9-12-25-57)35-28-37-51(6,7)70-53(48(35)64,54(37,39)69-47)23-19-32(5)49(65)56-58-26-13-10-14-27-58/h16-17,19-20,22,35-37,39-41,43-44,50,55,59-60,62-63H,9-15,18,21,23-29H2,1-8H3,(H,56,65)/t35?,36-,37?,39?,40?,41-,43-,44-,50+,52?,53?,54?/m1/s1.

What are the key properties of 2-methyl-N-piperidin-1-yl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enamide?

2-methyl-N-piperidin-1-yl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enamide has a molecular weight of 973.22 g/mol, XLogP of 5.19, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-piperidin-1-yl-4-[8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-16-(piperidin-1-ylamino)-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-19-yl]but-2-enamide is sourced from PubChem (CID 123671095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).