[(2R,4R)-4-[2-[(1R,9S,25S,27R)-14-acetyloxy-1-hydroxy-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-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] acetate

C48H73NO14 — CID 91563872

About [(2R,4R)-4-[2-[(1R,9S,25S,27R)-14-acetyloxy-1-hydroxy-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-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] acetate

[(2R,4R)-4-[2-[(1R,9S,25S,27R)-14-acetyloxy-1-hydroxy-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-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] acetate (PubChem CID 91563872) has the molecular formula C48H73NO14 and a molecular weight of 888.10 g/mol. Its IUPAC name is [(2R,4R)-4-[2-[(1R,9S,25S,27R)-14-acetyloxy-1-hydroxy-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-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] acetate.

Molecular Properties

• Compound Name: [(2R,4R)-4-[2-[(1R,9S,25S,27R)-14-acetyloxy-1-hydroxy-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-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] acetate
• PubChem CID: 91563872
• Molecular Formula: C48H73NO14
• Molecular Weight: 888.10 g/mol
• Exact Mass: 887.50
• IUPAC Name: [(2R,4R)-4-[2-[(1R,9S,25S,27R)-14-acetyloxy-1-hydroxy-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-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] acetate
• SMILES: C=CCC1=CC(C)CC(C)CC(OC)C2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)OC(C(C)=C[C@@H]3CCC(OC(C)=O)[C@H](OC)C3)C(C)C(OC(C)=O)CC1=O)[C@H](C)C[C@@H]2OC
• InChI: InChI=1S/C48H73NO14/c1-12-15-35-21-27(2)20-28(3)22-41(58-10)44-42(59-11)24-30(5)48(56,63-44)45(53)46(54)49-19-14-13-16-36(49)47(55)62-43(31(6)39(26-37(35)52)61-33(8)51)29(4)23-34-17-18-38(60-32(7)50)40(25-34)57-9/h12,21,23,27-28,30-31,34,36,38-44,56H,1,13-20,22,24-26H2,2-11H3/t27?,28?,30-,31?,34+,36+,38?,39?,40-,41?,42+,43?,44?,48-/m1/s1
• InChIKey: DYWWDMIOOYZAFJ-WWVYWKMMSA-N
• XLogP: 5.78
• TPSA: 190.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.10
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-[2-[(1R,9S,25S,27R)-14-acetyloxy-1-hydroxy-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-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] acetate?

The IUPAC name of [(2R,4R)-4-[2-[(1R,9S,25S,27R)-14-acetyloxy-1-hydroxy-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-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] acetate (CID 91563872) is [(2R,4R)-4-[2-[(1R,9S,25S,27R)-14-acetyloxy-1-hydroxy-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-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] acetate.

What is the SMILES notation for [(2R,4R)-4-[2-[(1R,9S,25S,27R)-14-acetyloxy-1-hydroxy-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-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] acetate?

The canonical SMILES for [(2R,4R)-4-[2-[(1R,9S,25S,27R)-14-acetyloxy-1-hydroxy-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-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] acetate is C=CCC1=CC(C)CC(C)CC(OC)C2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)OC(C(C)=C[C@@H]3CCC(OC(C)=O)[C@H](OC)C3)C(C)C(OC(C)=O)CC1=O)[C@H](C)C[C@@H]2OC.

What is the InChIKey of [(2R,4R)-4-[2-[(1R,9S,25S,27R)-14-acetyloxy-1-hydroxy-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-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] acetate?

The InChIKey is DYWWDMIOOYZAFJ-WWVYWKMMSA-N. The full InChI is InChI=1S/C48H73NO14/c1-12-15-35-21-27(2)20-28(3)22-41(58-10)44-42(59-11)24-30(5)48(56,63-44)45(53)46(54)49-19-14-13-16-36(49)47(55)62-43(31(6)39(26-37(35)52)61-33(8)51)29(4)23-34-17-18-38(60-32(7)50)40(25-34)57-9/h12,21,23,27-28,30-31,34,36,38-44,56H,1,13-20,22,24-26H2,2-11H3/t27?,28?,30-,31?,34+,36+,38?,39?,40-,41?,42+,43?,44?,48-/m1/s1.

What are the key properties of [(2R,4R)-4-[2-[(1R,9S,25S,27R)-14-acetyloxy-1-hydroxy-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-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] acetate?

[(2R,4R)-4-[2-[(1R,9S,25S,27R)-14-acetyloxy-1-hydroxy-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-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] acetate has a molecular weight of 888.10 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R)-4-[2-[(1R,9S,25S,27R)-14-acetyloxy-1-hydroxy-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-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] acetate is sourced from PubChem (CID 91563872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).