[(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-(4-methylpiperazin-1-yl)butanoate

C53H85N3O13 — CID 135299356

About [(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-(4-methylpiperazin-1-yl)butanoate

[(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-(4-methylpiperazin-1-yl)butanoate (PubChem CID 135299356) has the molecular formula C53H85N3O13 and a molecular weight of 972.27 g/mol. Its IUPAC name is [(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-(4-methylpiperazin-1-yl)butanoate.

Molecular Properties

• Compound Name: [(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-(4-methylpiperazin-1-yl)butanoate
• PubChem CID: 135299356
• Molecular Formula: C53H85N3O13
• Molecular Weight: 972.27 g/mol
• Exact Mass: 971.61
• IUPAC Name: [(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-(4-methylpiperazin-1-yl)butanoate
• SMILES: C=CCC1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCCC3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC(=O)CCCN4CCN(C)CC4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
• InChI: InChI=1S/C53H85N3O13/c1-11-15-39-27-33(2)26-34(3)28-45(65-9)49-46(66-10)30-36(5)53(63,69-49)50(60)51(61)56-21-13-12-16-40(56)52(62)68-48(37(6)41(57)32-42(39)58)35(4)29-38-18-19-43(44(31-38)64-8)67-47(59)17-14-20-55-24-22-54(7)23-25-55/h11,27,29,34,36-41,43-46,48-49,57,63H,1,12-26,28,30-32H2,2-10H3/b33-27+,35-29+/t34-,36+,37+,38-,39?,40?,41-,43+,44+,45-,46-,48+,49+,53+/m0/s1
• InChIKey: FBNWZIRRRDFLNK-UPFNNJOJSA-N
• XLogP: 5.22
• TPSA: 190.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.27
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-(4-methylpiperazin-1-yl)butanoate?

The IUPAC name of [(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-(4-methylpiperazin-1-yl)butanoate (CID 135299356) is [(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-(4-methylpiperazin-1-yl)butanoate.

What is the SMILES notation for [(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-(4-methylpiperazin-1-yl)butanoate?

The canonical SMILES for [(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-(4-methylpiperazin-1-yl)butanoate is C=CCC1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCCC3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC(=O)CCCN4CCN(C)CC4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC.

What is the InChIKey of [(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-(4-methylpiperazin-1-yl)butanoate?

The InChIKey is FBNWZIRRRDFLNK-UPFNNJOJSA-N. The full InChI is InChI=1S/C53H85N3O13/c1-11-15-39-27-33(2)26-34(3)28-45(65-9)49-46(66-10)30-36(5)53(63,69-49)50(60)51(61)56-21-13-12-16-40(56)52(62)68-48(37(6)41(57)32-42(39)58)35(4)29-38-18-19-43(44(31-38)64-8)67-47(59)17-14-20-55-24-22-54(7)23-25-55/h11,27,29,34,36-41,43-46,48-49,57,63H,1,12-26,28,30-32H2,2-10H3/b33-27+,35-29+/t34-,36+,37+,38-,39?,40?,41-,43+,44+,45-,46-,48+,49+,53+/m0/s1.

What are the key properties of [(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-(4-methylpiperazin-1-yl)butanoate?

[(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-(4-methylpiperazin-1-yl)butanoate has a molecular weight of 972.27 g/mol, XLogP of 5.22, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-(4-methylpiperazin-1-yl)butanoate is sourced from PubChem (CID 135299356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).