(3aS,4S,4aS,10aS,11R,11aR)-4-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5a,9a,11-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthrene

C45H57N3O12 — CID 12016260

About (3aS,4S,4aS,10aS,11R,11aR)-4-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5a,9a,11-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthrene

(3aS,4S,4aS,10aS,11R,11aR)-4-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5a,9a,11-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthrene (PubChem CID 12016260) has the molecular formula C45H57N3O12 and a molecular weight of 831.96 g/mol. Its IUPAC name is (3aS,4S,4aS,10aS,11R,11aR)-4-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5a,9a,11-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthrene.

Molecular Properties

• Compound Name: (3aS,4S,4aS,10aS,11R,11aR)-4-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5a,9a,11-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthrene
• PubChem CID: 12016260
• Molecular Formula: C45H57N3O12
• Molecular Weight: 831.96 g/mol
• Exact Mass: 831.39
• IUPAC Name: (3aS,4S,4aS,10aS,11R,11aR)-4-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5a,9a,11-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthrene
• SMILES: CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2N=[N+]=[N-])[C@@H]2OC3(OC)CCCCC3(OC)O[C@@H]12
• InChI: InChI=1S/C45H57N3O12/c1-43(2)57-38-36(49-3)39-41(60-45(51-5)24-16-15-23-44(45,50-4)59-39)37(40(38)58-43)56-42-33(47-48-46)35(54-27-31-21-13-8-14-22-31)34(53-26-30-19-11-7-12-20-30)32(55-42)28-52-25-29-17-9-6-10-18-29/h6-14,17-22,32-42H,15-16,23-28H2,1-5H3/t32-,33-,34-,35-,36-,37+,38-,39+,40+,41+,42-,44?,45?/m1/s1
• InChIKey: LTQBXWPMTKESPD-IMHLINSESA-N
• XLogP: 6.76
• TPSA: 159.52 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.96
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,4aS,10aS,11R,11aR)-4-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5a,9a,11-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthrene?

The IUPAC name of (3aS,4S,4aS,10aS,11R,11aR)-4-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5a,9a,11-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthrene (CID 12016260) is (3aS,4S,4aS,10aS,11R,11aR)-4-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5a,9a,11-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthrene.

What is the SMILES notation for (3aS,4S,4aS,10aS,11R,11aR)-4-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5a,9a,11-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthrene?

The canonical SMILES for (3aS,4S,4aS,10aS,11R,11aR)-4-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5a,9a,11-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthrene is CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2N=[N+]=[N-])[C@@H]2OC3(OC)CCCCC3(OC)O[C@@H]12.

What is the InChIKey of (3aS,4S,4aS,10aS,11R,11aR)-4-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5a,9a,11-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthrene?

The InChIKey is LTQBXWPMTKESPD-IMHLINSESA-N. The full InChI is InChI=1S/C45H57N3O12/c1-43(2)57-38-36(49-3)39-41(60-45(51-5)24-16-15-23-44(45,50-4)59-39)37(40(38)58-43)56-42-33(47-48-46)35(54-27-31-21-13-8-14-22-31)34(53-26-30-19-11-7-12-20-30)32(55-42)28-52-25-29-17-9-6-10-18-29/h6-14,17-22,32-42H,15-16,23-28H2,1-5H3/t32-,33-,34-,35-,36-,37+,38-,39+,40+,41+,42-,44?,45?/m1/s1.

What are the key properties of (3aS,4S,4aS,10aS,11R,11aR)-4-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5a,9a,11-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthrene?

(3aS,4S,4aS,10aS,11R,11aR)-4-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5a,9a,11-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthrene has a molecular weight of 831.96 g/mol, XLogP of 6.76, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,4aS,10aS,11R,11aR)-4-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5a,9a,11-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthrene is sourced from PubChem (CID 12016260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).