benzyl N-[(2R,4aS,8aR)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,4R,4aS,8aS)-4-hydroxy-6-phenyl-3-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-amino-3-hydroxy-6-methylcyclohexyl]oxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate

C56H69N3O16 — CID 89027618

About benzyl N-[(2R,4aS,8aR)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,4R,4aS,8aS)-4-hydroxy-6-phenyl-3-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-amino-3-hydroxy-6-methylcyclohexyl]oxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate

benzyl N-[(2R,4aS,8aR)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,4R,4aS,8aS)-4-hydroxy-6-phenyl-3-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-amino-3-hydroxy-6-methylcyclohexyl]oxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate (PubChem CID 89027618) has the molecular formula C56H69N3O16 and a molecular weight of 1040.17 g/mol. Its IUPAC name is benzyl N-[(2R,4aS,8aR)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,4R,4aS,8aS)-4-hydroxy-6-phenyl-3-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-amino-3-hydroxy-6-methylcyclohexyl]oxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R,4aS,8aR)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,4R,4aS,8aS)-4-hydroxy-6-phenyl-3-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-amino-3-hydroxy-6-methylcyclohexyl]oxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate
• PubChem CID: 89027618
• Molecular Formula: C56H69N3O16
• Molecular Weight: 1040.17 g/mol
• Exact Mass: 1039.47
• IUPAC Name: benzyl N-[(2R,4aS,8aR)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,4R,4aS,8aS)-4-hydroxy-6-phenyl-3-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-amino-3-hydroxy-6-methylcyclohexyl]oxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate
• SMILES: C[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H]4CCC(c5ccccc5)O[C@H]4[C@H](O)[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)[C@@H]1O[C@H]1O[C@@H]2CCC(c3ccccc3)O[C@H]2CC1NC(=O)OCc1ccccc1
• InChI: InChI=1S/C56H69N3O16/c1-31-26-36(57)45(61)51(48(31)73-52-37(58-55(64)66-29-32-14-6-2-7-15-32)27-42-40(70-52)24-22-38(68-42)34-18-10-4-11-19-34)75-54-47(63)50(43(28-60)72-54)74-53-44(59-56(65)67-30-33-16-8-3-9-17-33)46(62)49-41(71-53)25-23-39(69-49)35-20-12-5-13-21-35/h2-21,31,36-54,60-63H,22-30,57H2,1H3,(H,58,64)(H,59,65)/t31-,36+,37?,38?,39?,40+,41-,42-,43+,44+,45-,46+,47+,48+,49+,50+,51+,52+,53+,54-/m0/s1
• InChIKey: GBDIZWSKUVESLA-PCXZOPHJSA-N
• XLogP: 4.58
• TPSA: 257.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.17
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,4aS,8aR)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,4R,4aS,8aS)-4-hydroxy-6-phenyl-3-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-amino-3-hydroxy-6-methylcyclohexyl]oxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate?

The IUPAC name of benzyl N-[(2R,4aS,8aR)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,4R,4aS,8aS)-4-hydroxy-6-phenyl-3-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-amino-3-hydroxy-6-methylcyclohexyl]oxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate (CID 89027618) is benzyl N-[(2R,4aS,8aR)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,4R,4aS,8aS)-4-hydroxy-6-phenyl-3-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-amino-3-hydroxy-6-methylcyclohexyl]oxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate.

What is the SMILES notation for benzyl N-[(2R,4aS,8aR)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,4R,4aS,8aS)-4-hydroxy-6-phenyl-3-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-amino-3-hydroxy-6-methylcyclohexyl]oxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate?

The canonical SMILES for benzyl N-[(2R,4aS,8aR)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,4R,4aS,8aS)-4-hydroxy-6-phenyl-3-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-amino-3-hydroxy-6-methylcyclohexyl]oxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate is C[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H]4CCC(c5ccccc5)O[C@H]4[C@H](O)[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)[C@@H]1O[C@H]1O[C@@H]2CCC(c3ccccc3)O[C@H]2CC1NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2R,4aS,8aR)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,4R,4aS,8aS)-4-hydroxy-6-phenyl-3-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-amino-3-hydroxy-6-methylcyclohexyl]oxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate?

The InChIKey is GBDIZWSKUVESLA-PCXZOPHJSA-N. The full InChI is InChI=1S/C56H69N3O16/c1-31-26-36(57)45(61)51(48(31)73-52-37(58-55(64)66-29-32-14-6-2-7-15-32)27-42-40(70-52)24-22-38(68-42)34-18-10-4-11-19-34)75-54-47(63)50(43(28-60)72-54)74-53-44(59-56(65)67-30-33-16-8-3-9-17-33)46(62)49-41(71-53)25-23-39(69-49)35-20-12-5-13-21-35/h2-21,31,36-54,60-63H,22-30,57H2,1H3,(H,58,64)(H,59,65)/t31-,36+,37?,38?,39?,40+,41-,42-,43+,44+,45-,46+,47+,48+,49+,50+,51+,52+,53+,54-/m0/s1.

What are the key properties of benzyl N-[(2R,4aS,8aR)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,4R,4aS,8aS)-4-hydroxy-6-phenyl-3-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-amino-3-hydroxy-6-methylcyclohexyl]oxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate?

benzyl N-[(2R,4aS,8aR)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,4R,4aS,8aS)-4-hydroxy-6-phenyl-3-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-amino-3-hydroxy-6-methylcyclohexyl]oxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate has a molecular weight of 1040.17 g/mol, XLogP of 4.58, 15 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R,4aS,8aR)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[[(2R,3R,4R,4aS,8aS)-4-hydroxy-6-phenyl-3-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-amino-3-hydroxy-6-methylcyclohexyl]oxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate is sourced from PubChem (CID 89027618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).