[(2R,4aS,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-methoxy-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-2-naphthalen-1-yl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

C60H59NO14 — CID 23649583

About [(2R,4aS,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-methoxy-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-2-naphthalen-1-yl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

[(2R,4aS,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-methoxy-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-2-naphthalen-1-yl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 23649583) has the molecular formula C60H59NO14 and a molecular weight of 1018.13 g/mol. Its IUPAC name is [(2R,4aS,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-methoxy-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-2-naphthalen-1-yl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,4aS,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-methoxy-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-2-naphthalen-1-yl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• PubChem CID: 23649583
• Molecular Formula: C60H59NO14
• Molecular Weight: 1018.13 g/mol
• Exact Mass: 1017.39
• IUPAC Name: [(2R,4aS,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-methoxy-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-2-naphthalen-1-yl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• SMILES: COc1ccc(OC[C@H]2O[C@H](OC)[C@H](NC(=O)OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2O[C@H]3CO[C@@H](c4cccc5ccccc45)O[C@H]3[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C60H59NO14/c1-64-44-30-32-45(33-31-44)66-37-48-51(53(67-34-39-18-7-3-8-19-39)50(58(65-2)71-48)61-60(63)70-36-41-22-11-5-12-23-41)75-59-55(73-56(62)43-25-13-6-14-26-43)54(68-35-40-20-9-4-10-21-40)52-49(72-59)38-69-57(74-52)47-29-17-27-42-24-15-16-28-46(42)47/h3-33,48-55,57-59H,34-38H2,1-2H3,(H,61,63)/t48-,49+,50-,51-,52-,53-,54+,55-,57-,58+,59+/m1/s1
• InChIKey: NKAOIYDXBQJSBM-ZNLIBLFLSA-N
• XLogP: 9.51
• TPSA: 156.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.13
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-methoxy-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-2-naphthalen-1-yl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The IUPAC name of [(2R,4aS,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-methoxy-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-2-naphthalen-1-yl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 23649583) is [(2R,4aS,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-methoxy-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-2-naphthalen-1-yl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

What is the SMILES notation for [(2R,4aS,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-methoxy-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-2-naphthalen-1-yl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The canonical SMILES for [(2R,4aS,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-methoxy-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-2-naphthalen-1-yl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is COc1ccc(OC[C@H]2O[C@H](OC)[C@H](NC(=O)OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2O[C@H]3CO[C@@H](c4cccc5ccccc45)O[C@H]3[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1.

What is the InChIKey of [(2R,4aS,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-methoxy-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-2-naphthalen-1-yl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The InChIKey is NKAOIYDXBQJSBM-ZNLIBLFLSA-N. The full InChI is InChI=1S/C60H59NO14/c1-64-44-30-32-45(33-31-44)66-37-48-51(53(67-34-39-18-7-3-8-19-39)50(58(65-2)71-48)61-60(63)70-36-41-22-11-5-12-23-41)75-59-55(73-56(62)43-25-13-6-14-26-43)54(68-35-40-20-9-4-10-21-40)52-49(72-59)38-69-57(74-52)47-29-17-27-42-24-15-16-28-46(42)47/h3-33,48-55,57-59H,34-38H2,1-2H3,(H,61,63)/t48-,49+,50-,51-,52-,53-,54+,55-,57-,58+,59+/m1/s1.

What are the key properties of [(2R,4aS,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-methoxy-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-2-naphthalen-1-yl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

[(2R,4aS,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-methoxy-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-2-naphthalen-1-yl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 1018.13 g/mol, XLogP of 9.51, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aS,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6S)-6-methoxy-2-[(4-methoxyphenoxy)methyl]-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-2-naphthalen-1-yl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 23649583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).