benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-(2,3-dihydroxypropylamino)-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate

About benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-(2,3-dihydroxypropylamino)-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate

benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-(2,3-dihydroxypropylamino)-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate (PubChem CID 70908319) has the molecular formula C44H56N4O16 and a molecular weight of 896.94 g/mol. Its IUPAC name is benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-(2,3-dihydroxypropylamino)-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate.

Molecular Properties

Compound Name	benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-(2,3-dihydroxypropylamino)-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate
PubChem CID	70908319
Molecular Formula	C44H56N4O16
Molecular Weight	896.94 g/mol
Exact Mass	896.37
IUPAC Name	benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-(2,3-dihydroxypropylamino)-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate
SMILES	O=C(NC[C@@H]1C=C[C@@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](NCC(O)CO)C[C@@H]2NC(=O)OCc2ccccc2)O1)OCc1ccccc1
InChI	InChI=1S/C44H56N4O16/c49-21-29(51)19-45-32-18-33(48-44(57)60-25-28-14-8-3-9-15-28)38(39(35(32)52)64-41-37(54)36(53)34(22-50)62-41)63-40-31(47-43(56)59-24-27-12-6-2-7-13-27)17-16-30(61-40)20-46-42(55)58-23-26-10-4-1-5-11-26/h1-17,29-41,45,49-54H,18-25H2,(H,46,55)(H,47,56)(H,48,57)/t29?,30-,31+,32+,33-,34+,35-,36+,37+,38+,39+,40+,41-/m0/s1
InChIKey	ORMJGJPKOUIFJM-DSDVBYLESA-N
XLogP	0.07
TPSA	285.32 Å²
H-Bond Donors	10
H-Bond Acceptors	17
Rotatable Bonds	19
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.94
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-(2,3-dihydroxypropylamino)-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate?

The IUPAC name of benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-(2,3-dihydroxypropylamino)-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate (CID 70908319) is benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-(2,3-dihydroxypropylamino)-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate.

What is the SMILES notation for benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-(2,3-dihydroxypropylamino)-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate?

The canonical SMILES for benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-(2,3-dihydroxypropylamino)-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate is O=C(NC[C@@H]1C=C[C@@H](NC(=O)OCc2ccccc2)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](NCC(O)CO)C[C@@H]2NC(=O)OCc2ccccc2)O1)OCc1ccccc1.

What is the InChIKey of benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-(2,3-dihydroxypropylamino)-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate?

The InChIKey is ORMJGJPKOUIFJM-DSDVBYLESA-N. The full InChI is InChI=1S/C44H56N4O16/c49-21-29(51)19-45-32-18-33(48-44(57)60-25-28-14-8-3-9-15-28)38(39(35(32)52)64-41-37(54)36(53)34(22-50)62-41)63-40-31(47-43(56)59-24-27-12-6-2-7-13-27)17-16-30(61-40)20-46-42(55)58-23-26-10-4-1-5-11-26/h1-17,29-41,45,49-54H,18-25H2,(H,46,55)(H,47,56)(H,48,57)/t29?,30-,31+,32+,33-,34+,35-,36+,37+,38+,39+,40+,41-/m0/s1.

What are the key properties of benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-(2,3-dihydroxypropylamino)-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate?

Where does this data come from?

All data for benzyl N-[[(2R,3R,6S)-2-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-(2,3-dihydroxypropylamino)-3-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-3-(phenylmethoxycarbonylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]carbamate is sourced from PubChem (CID 70908319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).