phenyl-[(2R,3S,4S,5S)-4,5,6-tribenzoyl-3,4,5,6-tetrahydroxy-2-(1H-indol-2-ylmethyl)oxan-3-yl]methanone

C42H33NO9 — CID 139632290

IUPACphenyl-[(2R,3S,4S,5S)-4,5,6-tribenzoyl-3,4,5,6-tetrahydroxy-2-(1H-indol-2-ylmethyl)oxan-3-yl]methanone
SMILESO=C(c1ccccc1)C1(O)O[C@H](Cc2cc3ccccc3[nH]2)[C@@](O)(C(=O)c2ccccc2)[C@@](O)(C(=O)c2ccccc2)[C@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C42H33NO9/c44-35(27-15-5-1-6-16-27)39(48)34(26-32-25-31-23-13-14-24-33(31)43-32)52-42(51,38(47)30-21-11-4-12-22-30)41(50,37(46)29-19-9-3-10-20-29)40(39,49)36(45)28-17-7-2-8-18-28/h1-25,34,43,48-51H,26H2/t34-,39-,40+,41-,42?/m1/s1
InChIKeyAQINPCUKEVHLPA-XRKQVBIKSA-N
MW695.72 g/mol
LogP4.52
Rot. Bonds10

About phenyl-[(2R,3S,4S,5S)-4,5,6-tribenzoyl-3,4,5,6-tetrahydroxy-2-(1H-indol-2-ylmethyl)oxan-3-yl]methanone

phenyl-[(2R,3S,4S,5S)-4,5,6-tribenzoyl-3,4,5,6-tetrahydroxy-2-(1H-indol-2-ylmethyl)oxan-3-yl]methanone (PubChem CID 139632290) has the molecular formula C42H33NO9 and a molecular weight of 695.72 g/mol. Its IUPAC name is phenyl-[(2R,3S,4S,5S)-4,5,6-tribenzoyl-3,4,5,6-tetrahydroxy-2-(1H-indol-2-ylmethyl)oxan-3-yl]methanone.

Molecular Properties

Compound Namephenyl-[(2R,3S,4S,5S)-4,5,6-tribenzoyl-3,4,5,6-tetrahydroxy-2-(1H-indol-2-ylmethyl)oxan-3-yl]methanone
PubChem CID139632290
Molecular FormulaC42H33NO9
Molecular Weight695.72 g/mol
Exact Mass695.22
IUPAC Namephenyl-[(2R,3S,4S,5S)-4,5,6-tribenzoyl-3,4,5,6-tetrahydroxy-2-(1H-indol-2-ylmethyl)oxan-3-yl]methanone
SMILESO=C(c1ccccc1)C1(O)O[C@H](Cc2cc3ccccc3[nH]2)[C@@](O)(C(=O)c2ccccc2)[C@@](O)(C(=O)c2ccccc2)[C@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C42H33NO9/c44-35(27-15-5-1-6-16-27)39(48)34(26-32-25-31-23-13-14-24-33(31)43-32)52-42(51,38(47)30-21-11-4-12-22-30)41(50,37(46)29-19-9-3-10-20-29)40(39,49)36(45)28-17-7-2-8-18-28/h1-25,34,43,48-51H,26H2/t34-,39-,40+,41-,42?/m1/s1
InChIKeyAQINPCUKEVHLPA-XRKQVBIKSA-N
XLogP4.52
TPSA174.22 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.72
LogP ≤ 54.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

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1H-indol-2-ylmethylcarbamic acid
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1H-indol-2-ylmethyl(methyl)carbamic acid;hydrochloride
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ethanol;2-(1H-indol-2-yl)acetic acid
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4-benzoyl-3-(1H-indol-2-ylmethyl)piperazine-1-carboxamide
CID 67602344
3-(1H-indol-2-yl)-2-methylpropanoic acid
CID 22476899
8-(1H-indol-2-yl)octanoic acid
CID 54343320
(3R)-3-(1H-indol-2-yl)-1-phenylbutan-1-one
CID 102472553
4-(1H-indol-2-yl)butan-2-one
CID 10954278
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CID 172832789
(3R)-3-(1H-indol-2-ylmethyl)piperazine-2,6-dione
CID 177371446

Frequently Asked Questions

What is the IUPAC name of phenyl-[(2R,3S,4S,5S)-4,5,6-tribenzoyl-3,4,5,6-tetrahydroxy-2-(1H-indol-2-ylmethyl)oxan-3-yl]methanone?
The IUPAC name of phenyl-[(2R,3S,4S,5S)-4,5,6-tribenzoyl-3,4,5,6-tetrahydroxy-2-(1H-indol-2-ylmethyl)oxan-3-yl]methanone (CID 139632290) is phenyl-[(2R,3S,4S,5S)-4,5,6-tribenzoyl-3,4,5,6-tetrahydroxy-2-(1H-indol-2-ylmethyl)oxan-3-yl]methanone.
What is the SMILES notation for phenyl-[(2R,3S,4S,5S)-4,5,6-tribenzoyl-3,4,5,6-tetrahydroxy-2-(1H-indol-2-ylmethyl)oxan-3-yl]methanone?
The canonical SMILES for phenyl-[(2R,3S,4S,5S)-4,5,6-tribenzoyl-3,4,5,6-tetrahydroxy-2-(1H-indol-2-ylmethyl)oxan-3-yl]methanone is O=C(c1ccccc1)C1(O)O[C@H](Cc2cc3ccccc3[nH]2)[C@@](O)(C(=O)c2ccccc2)[C@@](O)(C(=O)c2ccccc2)[C@]1(O)C(=O)c1ccccc1.
What is the InChIKey of phenyl-[(2R,3S,4S,5S)-4,5,6-tribenzoyl-3,4,5,6-tetrahydroxy-2-(1H-indol-2-ylmethyl)oxan-3-yl]methanone?
The InChIKey is AQINPCUKEVHLPA-XRKQVBIKSA-N. The full InChI is InChI=1S/C42H33NO9/c44-35(27-15-5-1-6-16-27)39(48)34(26-32-25-31-23-13-14-24-33(31)43-32)52-42(51,38(47)30-21-11-4-12-22-30)41(50,37(46)29-19-9-3-10-20-29)40(39,49)36(45)28-17-7-2-8-18-28/h1-25,34,43,48-51H,26H2/t34-,39-,40+,41-,42?/m1/s1.
What are the key properties of phenyl-[(2R,3S,4S,5S)-4,5,6-tribenzoyl-3,4,5,6-tetrahydroxy-2-(1H-indol-2-ylmethyl)oxan-3-yl]methanone?
phenyl-[(2R,3S,4S,5S)-4,5,6-tribenzoyl-3,4,5,6-tetrahydroxy-2-(1H-indol-2-ylmethyl)oxan-3-yl]methanone has a molecular weight of 695.72 g/mol, XLogP of 4.52, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(2R,3S,4S,5S)-4,5,6-tribenzoyl-3,4,5,6-tetrahydroxy-2-(1H-indol-2-ylmethyl)oxan-3-yl]methanone is sourced from PubChem (CID 139632290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).