[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)oxan-2-yl]methyl acetate

C30H29NO11 — CID 10973898

About [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)oxan-2-yl]methyl acetate (PubChem CID 10973898) has the molecular formula C30H29NO11 and a molecular weight of 579.56 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)oxan-2-yl]methyl acetate
• PubChem CID: 10973898
• Molecular Formula: C30H29NO11
• Molecular Weight: 579.56 g/mol
• Exact Mass: 579.17
• IUPAC Name: [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](N2C(=O)C3c4ccccc4C(C2=O)c2ccccc23)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C30H29NO11/c1-14(32)38-13-22-26(39-15(2)33)27(40-16(3)34)25(30(42-22)41-17(4)35)31-28(36)23-18-9-5-6-10-19(18)24(29(31)37)21-12-8-7-11-20(21)23/h5-12,22-27,30H,13H2,1-4H3/t22-,23?,24?,25-,26-,27-,30+/m1/s1
• InChIKey: RXEPBYKJDFTFCR-KTIYBKSUSA-N
• XLogP: 1.72
• TPSA: 151.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.56
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)oxan-2-yl]methyl acetate (CID 10973898) is [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](N2C(=O)C3c4ccccc4C(C2=O)c2ccccc23)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)oxan-2-yl]methyl acetate?

The InChIKey is RXEPBYKJDFTFCR-KTIYBKSUSA-N. The full InChI is InChI=1S/C30H29NO11/c1-14(32)38-13-22-26(39-15(2)33)27(40-16(3)34)25(30(42-22)41-17(4)35)31-28(36)23-18-9-5-6-10-19(18)24(29(31)37)21-12-8-7-11-20(21)23/h5-12,22-27,30H,13H2,1-4H3/t22-,23?,24?,25-,26-,27-,30+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)oxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)oxan-2-yl]methyl acetate has a molecular weight of 579.56 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 10973898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).