[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-3-[(2R,3R,4S,5S,6R)-5-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate

C96H106N2O22 — CID 101438834

About [(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-3-[(2R,3R,4S,5S,6R)-5-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate

[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-3-[(2R,3R,4S,5S,6R)-5-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate (PubChem CID 101438834) has the molecular formula C96H106N2O22 and a molecular weight of 1639.90 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-3-[(2R,3R,4S,5S,6R)-5-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-3-[(2R,3R,4S,5S,6R)-5-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
• PubChem CID: 101438834
• Molecular Formula: C96H106N2O22
• Molecular Weight: 1639.90 g/mol
• Exact Mass: 1638.72
• IUPAC Name: [(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-3-[(2R,3R,4S,5S,6R)-5-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
• SMILES: C=CCO[C@H]1O[C@H](COCc2ccccc2)[C@H](O[C@H]2O[C@H](COCc3ccccc3)[C@H](O[C@@H]3O[C@@H]4CO[C@@H](c5ccccc5)O[C@H]4[C@H](OCc4ccccc4)[C@@H]3NC(C)=O)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C96H106N2O22/c1-5-51-105-95-91(110-59-74-47-29-13-30-48-74)89(120-94-81(98-65(3)100)87(112-66(4)101)82(106-55-70-39-21-9-22-40-70)76(113-94)60-102-52-67-33-15-6-16-34-67)85(78(115-95)62-104-54-69-37-19-8-20-38-69)119-96-90(109-58-73-45-27-12-28-46-73)88(108-57-72-43-25-11-26-44-72)84(77(116-96)61-103-53-68-35-17-7-18-36-68)118-93-80(97-64(2)99)86(107-56-71-41-23-10-24-42-71)83-79(114-93)63-111-92(117-83)75-49-31-14-32-50-75/h5-50,76-96H,1,51-63H2,2-4H3,(H,97,99)(H,98,100)/t76-,77-,78-,79-,80+,81-,82+,83-,84+,85+,86-,87-,88+,89+,90-,91-,92-,93+,94+,95+,96-/m1/s1
• InChIKey: VJJCODJHJDZCHX-VIFDBAGZSA-N
• XLogP: 12.88
• TPSA: 250.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 40
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1639.90
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-3-[(2R,3R,4S,5S,6R)-5-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate?

The IUPAC name of [(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-3-[(2R,3R,4S,5S,6R)-5-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate (CID 101438834) is [(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-3-[(2R,3R,4S,5S,6R)-5-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate.

What is the SMILES notation for [(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-3-[(2R,3R,4S,5S,6R)-5-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate?

The canonical SMILES for [(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-3-[(2R,3R,4S,5S,6R)-5-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate is C=CCO[C@H]1O[C@H](COCc2ccccc2)[C@H](O[C@H]2O[C@H](COCc3ccccc3)[C@H](O[C@@H]3O[C@@H]4CO[C@@H](c5ccccc5)O[C@H]4[C@H](OCc4ccccc4)[C@@H]3NC(C)=O)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@H]1OCc1ccccc1.

What is the InChIKey of [(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-3-[(2R,3R,4S,5S,6R)-5-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate?

The InChIKey is VJJCODJHJDZCHX-VIFDBAGZSA-N. The full InChI is InChI=1S/C96H106N2O22/c1-5-51-105-95-91(110-59-74-47-29-13-30-48-74)89(120-94-81(98-65(3)100)87(112-66(4)101)82(106-55-70-39-21-9-22-40-70)76(113-94)60-102-52-67-33-15-6-16-34-67)85(78(115-95)62-104-54-69-37-19-8-20-38-69)119-96-90(109-58-73-45-27-12-28-46-73)88(108-57-72-43-25-11-26-44-72)84(77(116-96)61-103-53-68-35-17-7-18-36-68)118-93-80(97-64(2)99)86(107-56-71-41-23-10-24-42-71)83-79(114-93)63-111-92(117-83)75-49-31-14-32-50-75/h5-50,76-96H,1,51-63H2,2-4H3,(H,97,99)(H,98,100)/t76-,77-,78-,79-,80+,81-,82+,83-,84+,85+,86-,87-,88+,89+,90-,91-,92-,93+,94+,95+,96-/m1/s1.

What are the key properties of [(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-3-[(2R,3R,4S,5S,6R)-5-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate?

[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-3-[(2R,3R,4S,5S,6R)-5-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate has a molecular weight of 1639.90 g/mol, XLogP of 12.88, 40 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-3-[(2R,3R,4S,5S,6R)-5-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 101438834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).