[(3S,5R)-6-[(3S,5R)-4,5-dihydroxy-6-[[3-[3-hydroxy-4-[(1R)-7-hydroxy-3-oxo-2,7-diphenyl-2-azaspiro[3.5]nonan-1-yl]phenyl]phenyl]methyl]-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate

C59H59F2N3O15 — CID 143276538

IUPAC[(3S,5R)-6-[(3S,5R)-4,5-dihydroxy-6-[[3-[3-hydroxy-4-[(1R)-7-hydroxy-3-oxo-2,7-diphenyl-2-azaspiro[3.5]nonan-1-yl]phenyl]phenyl]methyl]-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate
SMILESO=C(Nc1ccccc1F)OCC1OC(O[C@@H]2C(CO)OC(Cc3cccc(-c4ccc([C@H]5N(c6ccccc6)C(=O)C56CCC(O)(c5ccccc5)CC6)c(O)c4)c3)[C@H](O)C2O)[C@H](O)C(O)[C@@H]1OC(=O)Nc1ccccc1F
InChIInChI=1S/C59H59F2N3O15/c60-39-18-7-9-20-41(39)62-56(72)75-32-46-52(79-57(73)63-42-21-10-8-19-40(42)61)49(69)50(70)54(77-46)78-51-45(31-65)76-44(47(67)48(51)68)29-33-12-11-13-34(28-33)35-22-23-38(43(66)30-35)53-58(55(71)64(53)37-16-5-2-6-17-37)24-26-59(74,27-25-58)36-14-3-1-4-15-36/h1-23,28,30,44-54,65-70,74H,24-27,29,31-32H2,(H,62,72)(H,63,73)/t44?,45?,46?,47-,48?,49?,50+,51+,52+,53+,54?,58?,59?/m0/s1
InChIKeyVPKBBOJJJRASQL-WAYPNIPESA-N
MW1088.12 g/mol
LogP6.60
Rot. Bonds14

About [(3S,5R)-6-[(3S,5R)-4,5-dihydroxy-6-[[3-[3-hydroxy-4-[(1R)-7-hydroxy-3-oxo-2,7-diphenyl-2-azaspiro[3.5]nonan-1-yl]phenyl]phenyl]methyl]-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate

[(3S,5R)-6-[(3S,5R)-4,5-dihydroxy-6-[[3-[3-hydroxy-4-[(1R)-7-hydroxy-3-oxo-2,7-diphenyl-2-azaspiro[3.5]nonan-1-yl]phenyl]phenyl]methyl]-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate (PubChem CID 143276538) has the molecular formula C59H59F2N3O15 and a molecular weight of 1088.12 g/mol. Its IUPAC name is [(3S,5R)-6-[(3S,5R)-4,5-dihydroxy-6-[[3-[3-hydroxy-4-[(1R)-7-hydroxy-3-oxo-2,7-diphenyl-2-azaspiro[3.5]nonan-1-yl]phenyl]phenyl]methyl]-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate.

Molecular Properties

Compound Name[(3S,5R)-6-[(3S,5R)-4,5-dihydroxy-6-[[3-[3-hydroxy-4-[(1R)-7-hydroxy-3-oxo-2,7-diphenyl-2-azaspiro[3.5]nonan-1-yl]phenyl]phenyl]methyl]-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate
PubChem CID143276538
Molecular FormulaC59H59F2N3O15
Molecular Weight1088.12 g/mol
Exact Mass1087.39
IUPAC Name[(3S,5R)-6-[(3S,5R)-4,5-dihydroxy-6-[[3-[3-hydroxy-4-[(1R)-7-hydroxy-3-oxo-2,7-diphenyl-2-azaspiro[3.5]nonan-1-yl]phenyl]phenyl]methyl]-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate
SMILESO=C(Nc1ccccc1F)OCC1OC(O[C@@H]2C(CO)OC(Cc3cccc(-c4ccc([C@H]5N(c6ccccc6)C(=O)C56CCC(O)(c5ccccc5)CC6)c(O)c4)c3)[C@H](O)C2O)[C@H](O)C(O)[C@@H]1OC(=O)Nc1ccccc1F
InChIInChI=1S/C59H59F2N3O15/c60-39-18-7-9-20-41(39)62-56(72)75-32-46-52(79-57(73)63-42-21-10-8-19-40(42)61)49(69)50(70)54(77-46)78-51-45(31-65)76-44(47(67)48(51)68)29-33-12-11-13-34(28-33)35-22-23-38(43(66)30-35)53-58(55(71)64(53)37-16-5-2-6-17-37)24-26-59(74,27-25-58)36-14-3-1-4-15-36/h1-23,28,30,44-54,65-70,74H,24-27,29,31-32H2,(H,62,72)(H,63,73)/t44?,45?,46?,47-,48?,49?,50+,51+,52+,53+,54?,58?,59?/m0/s1
InChIKeyVPKBBOJJJRASQL-WAYPNIPESA-N
XLogP6.60
TPSA266.27 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001088.12
LogP ≤ 56.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze [(3S,5R)-6-[(3S,5R)-4,5-dihydroxy-6-[[3-[3-hydroxy-4-[(1R)-7-hydroxy-3-oxo-2,7-diphenyl-2-azaspiro[3.5]nonan-1-yl]phenyl]phenyl]methyl]-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-6-[(3S,5R)-4,5-dihydroxy-6-[[3-[3-hydroxy-4-[(1R)-7-hydroxy-3-oxo-2,7-diphenyl-2-azaspiro[3.5]nonan-1-yl]phenyl]phenyl]methyl]-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate?
The IUPAC name of [(3S,5R)-6-[(3S,5R)-4,5-dihydroxy-6-[[3-[3-hydroxy-4-[(1R)-7-hydroxy-3-oxo-2,7-diphenyl-2-azaspiro[3.5]nonan-1-yl]phenyl]phenyl]methyl]-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate (CID 143276538) is [(3S,5R)-6-[(3S,5R)-4,5-dihydroxy-6-[[3-[3-hydroxy-4-[(1R)-7-hydroxy-3-oxo-2,7-diphenyl-2-azaspiro[3.5]nonan-1-yl]phenyl]phenyl]methyl]-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate.
What is the SMILES notation for [(3S,5R)-6-[(3S,5R)-4,5-dihydroxy-6-[[3-[3-hydroxy-4-[(1R)-7-hydroxy-3-oxo-2,7-diphenyl-2-azaspiro[3.5]nonan-1-yl]phenyl]phenyl]methyl]-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate?
The canonical SMILES for [(3S,5R)-6-[(3S,5R)-4,5-dihydroxy-6-[[3-[3-hydroxy-4-[(1R)-7-hydroxy-3-oxo-2,7-diphenyl-2-azaspiro[3.5]nonan-1-yl]phenyl]phenyl]methyl]-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate is O=C(Nc1ccccc1F)OCC1OC(O[C@@H]2C(CO)OC(Cc3cccc(-c4ccc([C@H]5N(c6ccccc6)C(=O)C56CCC(O)(c5ccccc5)CC6)c(O)c4)c3)[C@H](O)C2O)[C@H](O)C(O)[C@@H]1OC(=O)Nc1ccccc1F.
What is the InChIKey of [(3S,5R)-6-[(3S,5R)-4,5-dihydroxy-6-[[3-[3-hydroxy-4-[(1R)-7-hydroxy-3-oxo-2,7-diphenyl-2-azaspiro[3.5]nonan-1-yl]phenyl]phenyl]methyl]-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate?
The InChIKey is VPKBBOJJJRASQL-WAYPNIPESA-N. The full InChI is InChI=1S/C59H59F2N3O15/c60-39-18-7-9-20-41(39)62-56(72)75-32-46-52(79-57(73)63-42-21-10-8-19-40(42)61)49(69)50(70)54(77-46)78-51-45(31-65)76-44(47(67)48(51)68)29-33-12-11-13-34(28-33)35-22-23-38(43(66)30-35)53-58(55(71)64(53)37-16-5-2-6-17-37)24-26-59(74,27-25-58)36-14-3-1-4-15-36/h1-23,28,30,44-54,65-70,74H,24-27,29,31-32H2,(H,62,72)(H,63,73)/t44?,45?,46?,47-,48?,49?,50+,51+,52+,53+,54?,58?,59?/m0/s1.
What are the key properties of [(3S,5R)-6-[(3S,5R)-4,5-dihydroxy-6-[[3-[3-hydroxy-4-[(1R)-7-hydroxy-3-oxo-2,7-diphenyl-2-azaspiro[3.5]nonan-1-yl]phenyl]phenyl]methyl]-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate?
[(3S,5R)-6-[(3S,5R)-4,5-dihydroxy-6-[[3-[3-hydroxy-4-[(1R)-7-hydroxy-3-oxo-2,7-diphenyl-2-azaspiro[3.5]nonan-1-yl]phenyl]phenyl]methyl]-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate has a molecular weight of 1088.12 g/mol, XLogP of 6.60, 14 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-6-[(3S,5R)-4,5-dihydroxy-6-[[3-[3-hydroxy-4-[(1R)-7-hydroxy-3-oxo-2,7-diphenyl-2-azaspiro[3.5]nonan-1-yl]phenyl]phenyl]methyl]-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate is sourced from PubChem (CID 143276538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).