(3aS,4R,5R,6R,6aS)-4-[(2R,3R,4S,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7-amino-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-amino-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(dimethylamino)-6-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol

C56H66N4O12 — CID 10418482

About (3aS,4R,5R,6R,6aS)-4-[(2R,3R,4S,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7-amino-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-amino-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(dimethylamino)-6-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol

(3aS,4R,5R,6R,6aS)-4-[(2R,3R,4S,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7-amino-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-amino-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(dimethylamino)-6-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol (PubChem CID 10418482) has the molecular formula C56H66N4O12 and a molecular weight of 987.16 g/mol. Its IUPAC name is (3aS,4R,5R,6R,6aS)-4-[(2R,3R,4S,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7-amino-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-amino-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(dimethylamino)-6-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol.

Molecular Properties

• Compound Name: (3aS,4R,5R,6R,6aS)-4-[(2R,3R,4S,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7-amino-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-amino-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(dimethylamino)-6-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol
• PubChem CID: 10418482
• Molecular Formula: C56H66N4O12
• Molecular Weight: 987.16 g/mol
• Exact Mass: 986.47
• IUPAC Name: (3aS,4R,5R,6R,6aS)-4-[(2R,3R,4S,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7-amino-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-amino-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(dimethylamino)-6-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol
• SMILES: CN(C)C1=N[C@@H]2[C@@H](O[C@@H]3O[C@H](COCc4ccccc4)[C@@H](O[C@@H]4O[C@@H]5COC(c6ccccc6)O[C@H]5[C@@H](OCc5ccccc5)[C@H]4N)[C@@H](OCc4ccccc4)[C@H]3N)[C@H](O)[C@@H](COCc3ccccc3)[C@@H]2O1
• InChI: InChI=1S/C56H66N4O12/c1-60(2)56-59-45-47(72-56)40(32-62-28-35-18-8-3-9-19-35)46(61)52(45)71-55-44(58)50(64-30-37-22-12-5-13-23-37)48(41(67-55)33-63-29-36-20-10-4-11-21-36)70-54-43(57)51(65-31-38-24-14-6-15-25-38)49-42(68-54)34-66-53(69-49)39-26-16-7-17-27-39/h3-27,40-55,61H,28-34,57-58H2,1-2H3/t40-,41-,42-,43-,44-,45+,46-,47+,48-,49-,50+,51+,52-,53?,54+,55+/m1/s1
• InChIKey: FCTHXADVHAXTLS-BSOXEGQOSA-N
• XLogP: 5.26
• TPSA: 189.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.16
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,6R,6aS)-4-[(2R,3R,4S,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7-amino-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-amino-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(dimethylamino)-6-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol?

The IUPAC name of (3aS,4R,5R,6R,6aS)-4-[(2R,3R,4S,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7-amino-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-amino-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(dimethylamino)-6-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol (CID 10418482) is (3aS,4R,5R,6R,6aS)-4-[(2R,3R,4S,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7-amino-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-amino-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(dimethylamino)-6-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol.

What is the SMILES notation for (3aS,4R,5R,6R,6aS)-4-[(2R,3R,4S,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7-amino-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-amino-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(dimethylamino)-6-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol?

The canonical SMILES for (3aS,4R,5R,6R,6aS)-4-[(2R,3R,4S,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7-amino-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-amino-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(dimethylamino)-6-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol is CN(C)C1=N[C@@H]2[C@@H](O[C@@H]3O[C@H](COCc4ccccc4)[C@@H](O[C@@H]4O[C@@H]5COC(c6ccccc6)O[C@H]5[C@@H](OCc5ccccc5)[C@H]4N)[C@@H](OCc4ccccc4)[C@H]3N)[C@H](O)[C@@H](COCc3ccccc3)[C@@H]2O1.

What is the InChIKey of (3aS,4R,5R,6R,6aS)-4-[(2R,3R,4S,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7-amino-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-amino-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(dimethylamino)-6-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol?

The InChIKey is FCTHXADVHAXTLS-BSOXEGQOSA-N. The full InChI is InChI=1S/C56H66N4O12/c1-60(2)56-59-45-47(72-56)40(32-62-28-35-18-8-3-9-19-35)46(61)52(45)71-55-44(58)50(64-30-37-22-12-5-13-23-37)48(41(67-55)33-63-29-36-20-10-4-11-21-36)70-54-43(57)51(65-31-38-24-14-6-15-25-38)49-42(68-54)34-66-53(69-49)39-26-16-7-17-27-39/h3-27,40-55,61H,28-34,57-58H2,1-2H3/t40-,41-,42-,43-,44-,45+,46-,47+,48-,49-,50+,51+,52-,53?,54+,55+/m1/s1.

What are the key properties of (3aS,4R,5R,6R,6aS)-4-[(2R,3R,4S,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7-amino-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-amino-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(dimethylamino)-6-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol?

(3aS,4R,5R,6R,6aS)-4-[(2R,3R,4S,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7-amino-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-amino-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(dimethylamino)-6-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol has a molecular weight of 987.16 g/mol, XLogP of 5.26, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,5R,6R,6aS)-4-[(2R,3R,4S,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-7-amino-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-amino-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(dimethylamino)-6-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-ol is sourced from PubChem (CID 10418482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).