benzyl N-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-[(1S,2R,3R,4S,6R)-2-hydroxy-4,6-bis(phenylmethoxycarbonylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate

C50H60N4O19 — CID 14481018

About benzyl N-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-[(1S,2R,3R,4S,6R)-2-hydroxy-4,6-bis(phenylmethoxycarbonylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate

benzyl N-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-[(1S,2R,3R,4S,6R)-2-hydroxy-4,6-bis(phenylmethoxycarbonylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate (PubChem CID 14481018) has the molecular formula C50H60N4O19 and a molecular weight of 1021.04 g/mol. Its IUPAC name is benzyl N-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-[(1S,2R,3R,4S,6R)-2-hydroxy-4,6-bis(phenylmethoxycarbonylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-[(1S,2R,3R,4S,6R)-2-hydroxy-4,6-bis(phenylmethoxycarbonylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate
• PubChem CID: 14481018
• Molecular Formula: C50H60N4O19
• Molecular Weight: 1021.04 g/mol
• Exact Mass: 1020.39
• IUPAC Name: benzyl N-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-[(1S,2R,3R,4S,6R)-2-hydroxy-4,6-bis(phenylmethoxycarbonylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate
• SMILES: O=C(NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](NC(=O)OCc4ccccc4)[C@H]3O)[C@H](NC(=O)OCc3ccccc3)C[C@@H]2NC(=O)OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O)OCc1ccccc1
• InChI: InChI=1S/C50H60N4O19/c55-23-35-37(56)36(54-50(65)69-27-31-19-11-4-12-20-31)39(58)45(71-35)72-43-32(52-48(63)67-25-29-15-7-2-8-16-29)21-33(53-49(64)68-26-30-17-9-3-10-18-30)44(42(43)61)73-46-41(60)40(59)38(57)34(70-46)22-51-47(62)66-24-28-13-5-1-6-14-28/h1-20,32-46,55-61H,21-27H2,(H,51,62)(H,52,63)(H,53,64)(H,54,65)/t32-,33+,34-,35-,36+,37-,38-,39-,40+,41-,42-,43+,44-,45-,46-/m1/s1
• InChIKey: AIDXZJAAGUGGHO-OHUKVWCVSA-N
• XLogP: 0.58
• TPSA: 331.85 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.04
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-[(1S,2R,3R,4S,6R)-2-hydroxy-4,6-bis(phenylmethoxycarbonylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate?

The IUPAC name of benzyl N-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-[(1S,2R,3R,4S,6R)-2-hydroxy-4,6-bis(phenylmethoxycarbonylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate (CID 14481018) is benzyl N-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-[(1S,2R,3R,4S,6R)-2-hydroxy-4,6-bis(phenylmethoxycarbonylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-[(1S,2R,3R,4S,6R)-2-hydroxy-4,6-bis(phenylmethoxycarbonylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate?

The canonical SMILES for benzyl N-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-[(1S,2R,3R,4S,6R)-2-hydroxy-4,6-bis(phenylmethoxycarbonylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate is O=C(NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](NC(=O)OCc4ccccc4)[C@H]3O)[C@H](NC(=O)OCc3ccccc3)C[C@@H]2NC(=O)OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-[(1S,2R,3R,4S,6R)-2-hydroxy-4,6-bis(phenylmethoxycarbonylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate?

The InChIKey is AIDXZJAAGUGGHO-OHUKVWCVSA-N. The full InChI is InChI=1S/C50H60N4O19/c55-23-35-37(56)36(54-50(65)69-27-31-19-11-4-12-20-31)39(58)45(71-35)72-43-32(52-48(63)67-25-29-15-7-2-8-16-29)21-33(53-49(64)68-26-30-17-9-3-10-18-30)44(42(43)61)73-46-41(60)40(59)38(57)34(70-46)22-51-47(62)66-24-28-13-5-1-6-14-28/h1-20,32-46,55-61H,21-27H2,(H,51,62)(H,52,63)(H,53,64)(H,54,65)/t32-,33+,34-,35-,36+,37-,38-,39-,40+,41-,42-,43+,44-,45-,46-/m1/s1.

What are the key properties of benzyl N-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-[(1S,2R,3R,4S,6R)-2-hydroxy-4,6-bis(phenylmethoxycarbonylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate?

benzyl N-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-[(1S,2R,3R,4S,6R)-2-hydroxy-4,6-bis(phenylmethoxycarbonylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate has a molecular weight of 1021.04 g/mol, XLogP of 0.58, 18 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-2-[(1S,2R,3R,4S,6R)-2-hydroxy-4,6-bis(phenylmethoxycarbonylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-6-(hydroxymethyl)oxan-4-yl]carbamate is sourced from PubChem (CID 14481018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).