[(1R,2R,5R,6R,7S,8R,9R,11R,15R)-8-[[(3aR,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-9-yl] acetate

C32H52N2O12 — CID 140895421

About [(1R,2R,5R,6R,7S,8R,9R,11R,15R)-8-[[(3aR,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-9-yl] acetate

[(1R,2R,5R,6R,7S,8R,9R,11R,15R)-8-[[(3aR,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-9-yl] acetate (PubChem CID 140895421) has the molecular formula C32H52N2O12 and a molecular weight of 656.77 g/mol. Its IUPAC name is [(1R,2R,5R,6R,7S,8R,9R,11R,15R)-8-[[(3aR,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-9-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2R,5R,6R,7S,8R,9R,11R,15R)-8-[[(3aR,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-9-yl] acetate
• PubChem CID: 140895421
• Molecular Formula: C32H52N2O12
• Molecular Weight: 656.77 g/mol
• Exact Mass: 656.35
• IUPAC Name: [(1R,2R,5R,6R,7S,8R,9R,11R,15R)-8-[[(3aR,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-9-yl] acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H]3[C@H]2OC(=O)N3C)[C@](C)(OC(C)=O)C[C@@H](C)CN(C)C[C@H]2OC(=O)O[C@@]21C
• InChI: InChI=1S/C32H52N2O12/c1-11-22-32(8)23(42-30(39)46-32)15-33(9)14-16(2)13-31(7,45-20(6)35)26(18(4)24(36)19(5)27(37)41-22)44-28-25-21(12-17(3)40-28)34(10)29(38)43-25/h16-19,21-26,28,36H,11-15H2,1-10H3/t16-,17-,18+,19-,21+,22-,23-,24-,25-,26-,28?,31-,32-/m1/s1
• InChIKey: YXIMAGLUJDJORC-JLAFAVMKSA-N
• XLogP: 2.87
• TPSA: 159.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.77
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,6R,7S,8R,9R,11R,15R)-8-[[(3aR,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-9-yl] acetate?

The IUPAC name of [(1R,2R,5R,6R,7S,8R,9R,11R,15R)-8-[[(3aR,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-9-yl] acetate (CID 140895421) is [(1R,2R,5R,6R,7S,8R,9R,11R,15R)-8-[[(3aR,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-9-yl] acetate.

What is the SMILES notation for [(1R,2R,5R,6R,7S,8R,9R,11R,15R)-8-[[(3aR,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-9-yl] acetate?

The canonical SMILES for [(1R,2R,5R,6R,7S,8R,9R,11R,15R)-8-[[(3aR,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-9-yl] acetate is CC[C@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H]3[C@H]2OC(=O)N3C)[C@](C)(OC(C)=O)C[C@@H](C)CN(C)C[C@H]2OC(=O)O[C@@]21C.

What is the InChIKey of [(1R,2R,5R,6R,7S,8R,9R,11R,15R)-8-[[(3aR,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-9-yl] acetate?

The InChIKey is YXIMAGLUJDJORC-JLAFAVMKSA-N. The full InChI is InChI=1S/C32H52N2O12/c1-11-22-32(8)23(42-30(39)46-32)15-33(9)14-16(2)13-31(7,45-20(6)35)26(18(4)24(36)19(5)27(37)41-22)44-28-25-21(12-17(3)40-28)34(10)29(38)43-25/h16-19,21-26,28,36H,11-15H2,1-10H3/t16-,17-,18+,19-,21+,22-,23-,24-,25-,26-,28?,31-,32-/m1/s1.

What are the key properties of [(1R,2R,5R,6R,7S,8R,9R,11R,15R)-8-[[(3aR,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-9-yl] acetate?

[(1R,2R,5R,6R,7S,8R,9R,11R,15R)-8-[[(3aR,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-9-yl] acetate has a molecular weight of 656.77 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,5R,6R,7S,8R,9R,11R,15R)-8-[[(3aR,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-9-yl] acetate is sourced from PubChem (CID 140895421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).