2-[(2R,3S,4S,5S,6S)-3,5-dibenzoyl-6-[(2R,3R,4S,5S,6S)-3,5-dibenzoyl-3,4,5-trihydroxy-2-(1-hydroxy-2-oxo-2-phenylethyl)-6-methoxyoxan-4-yl]-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-1-phenylethanone

C55H48O17 — CID 87703924

IUPAC2-[(2R,3S,4S,5S,6S)-3,5-dibenzoyl-6-[(2R,3R,4S,5S,6S)-3,5-dibenzoyl-3,4,5-trihydroxy-2-(1-hydroxy-2-oxo-2-phenylethyl)-6-methoxyoxan-4-yl]-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-1-phenylethanone
SMILESCO[C@H]1O[C@H](C(O)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@@](O)([C@@H]2O[C@H](C(O)C(=O)c3ccccc3)[C@](O)(C(=O)c3ccccc3)[C@H](O)[C@@]2(O)C(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C55H48O17/c1-70-50-54(68,45(63)37-30-18-7-19-31-37)55(69,53(67,44(62)36-28-16-6-17-29-36)47(72-50)41(59)39(57)33-22-10-3-11-23-33)49-52(66,43(61)35-26-14-5-15-27-35)48(64)51(65,42(60)34-24-12-4-13-25-34)46(71-49)40(58)38(56)32-20-8-2-9-21-32/h2-31,40-41,46-50,58-59,64-69H,1H3/t40?,41?,46-,47-,48+,49-,50+,51-,52+,53-,54-,55+/m1/s1
InChIKeyKJYWSMNMCFODIW-DZOUCZKXSA-N
MW980.97 g/mol
LogP2.16
Rot. Bonds16

About 2-[(2R,3S,4S,5S,6S)-3,5-dibenzoyl-6-[(2R,3R,4S,5S,6S)-3,5-dibenzoyl-3,4,5-trihydroxy-2-(1-hydroxy-2-oxo-2-phenylethyl)-6-methoxyoxan-4-yl]-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-1-phenylethanone

2-[(2R,3S,4S,5S,6S)-3,5-dibenzoyl-6-[(2R,3R,4S,5S,6S)-3,5-dibenzoyl-3,4,5-trihydroxy-2-(1-hydroxy-2-oxo-2-phenylethyl)-6-methoxyoxan-4-yl]-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-1-phenylethanone (PubChem CID 87703924) has the molecular formula C55H48O17 and a molecular weight of 980.97 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5S,6S)-3,5-dibenzoyl-6-[(2R,3R,4S,5S,6S)-3,5-dibenzoyl-3,4,5-trihydroxy-2-(1-hydroxy-2-oxo-2-phenylethyl)-6-methoxyoxan-4-yl]-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-1-phenylethanone.

Molecular Properties

Compound Name2-[(2R,3S,4S,5S,6S)-3,5-dibenzoyl-6-[(2R,3R,4S,5S,6S)-3,5-dibenzoyl-3,4,5-trihydroxy-2-(1-hydroxy-2-oxo-2-phenylethyl)-6-methoxyoxan-4-yl]-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-1-phenylethanone
PubChem CID87703924
Molecular FormulaC55H48O17
Molecular Weight980.97 g/mol
Exact Mass980.29
IUPAC Name2-[(2R,3S,4S,5S,6S)-3,5-dibenzoyl-6-[(2R,3R,4S,5S,6S)-3,5-dibenzoyl-3,4,5-trihydroxy-2-(1-hydroxy-2-oxo-2-phenylethyl)-6-methoxyoxan-4-yl]-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-1-phenylethanone
SMILESCO[C@H]1O[C@H](C(O)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@@](O)([C@@H]2O[C@H](C(O)C(=O)c3ccccc3)[C@](O)(C(=O)c3ccccc3)[C@H](O)[C@@]2(O)C(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C55H48O17/c1-70-50-54(68,45(63)37-30-18-7-19-31-37)55(69,53(67,44(62)36-28-16-6-17-29-36)47(72-50)41(59)39(57)33-22-10-3-11-23-33)49-52(66,43(61)35-26-14-5-15-27-35)48(64)51(65,42(60)34-24-12-4-13-25-34)46(71-49)40(58)38(56)32-20-8-2-9-21-32/h2-31,40-41,46-50,58-59,64-69H,1H3/t40?,41?,46-,47-,48+,49-,50+,51-,52+,53-,54-,55+/m1/s1
InChIKeyKJYWSMNMCFODIW-DZOUCZKXSA-N
XLogP2.16
TPSA291.95 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.97
LogP ≤ 52.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze 2-[(2R,3S,4S,5S,6S)-3,5-dibenzoyl-6-[(2R,3R,4S,5S,6S)-3,5-dibenzoyl-3,4,5-trihydroxy-2-(1-hydroxy-2-oxo-2-phenylethyl)-6-methoxyoxan-4-yl]-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-1-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S,5S,6S)-3,5-dibenzoyl-6-[(2R,3R,4S,5S,6S)-3,5-dibenzoyl-3,4,5-trihydroxy-2-(1-hydroxy-2-oxo-2-phenylethyl)-6-methoxyoxan-4-yl]-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-1-phenylethanone?
The IUPAC name of 2-[(2R,3S,4S,5S,6S)-3,5-dibenzoyl-6-[(2R,3R,4S,5S,6S)-3,5-dibenzoyl-3,4,5-trihydroxy-2-(1-hydroxy-2-oxo-2-phenylethyl)-6-methoxyoxan-4-yl]-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-1-phenylethanone (CID 87703924) is 2-[(2R,3S,4S,5S,6S)-3,5-dibenzoyl-6-[(2R,3R,4S,5S,6S)-3,5-dibenzoyl-3,4,5-trihydroxy-2-(1-hydroxy-2-oxo-2-phenylethyl)-6-methoxyoxan-4-yl]-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-1-phenylethanone.
What is the SMILES notation for 2-[(2R,3S,4S,5S,6S)-3,5-dibenzoyl-6-[(2R,3R,4S,5S,6S)-3,5-dibenzoyl-3,4,5-trihydroxy-2-(1-hydroxy-2-oxo-2-phenylethyl)-6-methoxyoxan-4-yl]-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-1-phenylethanone?
The canonical SMILES for 2-[(2R,3S,4S,5S,6S)-3,5-dibenzoyl-6-[(2R,3R,4S,5S,6S)-3,5-dibenzoyl-3,4,5-trihydroxy-2-(1-hydroxy-2-oxo-2-phenylethyl)-6-methoxyoxan-4-yl]-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-1-phenylethanone is CO[C@H]1O[C@H](C(O)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@@](O)([C@@H]2O[C@H](C(O)C(=O)c3ccccc3)[C@](O)(C(=O)c3ccccc3)[C@H](O)[C@@]2(O)C(=O)c2ccccc2)[C@@]1(O)C(=O)c1ccccc1.
What is the InChIKey of 2-[(2R,3S,4S,5S,6S)-3,5-dibenzoyl-6-[(2R,3R,4S,5S,6S)-3,5-dibenzoyl-3,4,5-trihydroxy-2-(1-hydroxy-2-oxo-2-phenylethyl)-6-methoxyoxan-4-yl]-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-1-phenylethanone?
The InChIKey is KJYWSMNMCFODIW-DZOUCZKXSA-N. The full InChI is InChI=1S/C55H48O17/c1-70-50-54(68,45(63)37-30-18-7-19-31-37)55(69,53(67,44(62)36-28-16-6-17-29-36)47(72-50)41(59)39(57)33-22-10-3-11-23-33)49-52(66,43(61)35-26-14-5-15-27-35)48(64)51(65,42(60)34-24-12-4-13-25-34)46(71-49)40(58)38(56)32-20-8-2-9-21-32/h2-31,40-41,46-50,58-59,64-69H,1H3/t40?,41?,46-,47-,48+,49-,50+,51-,52+,53-,54-,55+/m1/s1.
What are the key properties of 2-[(2R,3S,4S,5S,6S)-3,5-dibenzoyl-6-[(2R,3R,4S,5S,6S)-3,5-dibenzoyl-3,4,5-trihydroxy-2-(1-hydroxy-2-oxo-2-phenylethyl)-6-methoxyoxan-4-yl]-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-1-phenylethanone?
2-[(2R,3S,4S,5S,6S)-3,5-dibenzoyl-6-[(2R,3R,4S,5S,6S)-3,5-dibenzoyl-3,4,5-trihydroxy-2-(1-hydroxy-2-oxo-2-phenylethyl)-6-methoxyoxan-4-yl]-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-1-phenylethanone has a molecular weight of 980.97 g/mol, XLogP of 2.16, 16 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S,5S,6S)-3,5-dibenzoyl-6-[(2R,3R,4S,5S,6S)-3,5-dibenzoyl-3,4,5-trihydroxy-2-(1-hydroxy-2-oxo-2-phenylethyl)-6-methoxyoxan-4-yl]-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-1-phenylethanone is sourced from PubChem (CID 87703924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).