[(2R,3S,4S,5S,6R)-2-[2-[1'-acetyl-7-[2-[(2R,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

C38H43NO11 — CID 122492122

IUPAC[(2R,3S,4S,5S,6R)-2-[2-[1'-acetyl-7-[2-[(2R,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1C#Cc1ccc2c(c1)C1(CCN(C(C)=O)CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](C)[C@H](O)[C@@H]3O)ccc1-2
InChIInChI=1S/C38H43NO11/c1-20-31(18-40)49-29(34(45)33(20)44)10-6-23-4-8-25-26-9-5-24(7-11-30-37(48-22(3)43)36(47)35(46)32(19-41)50-30)17-28(26)38(27(25)16-23)12-14-39(15-13-38)21(2)42/h4-5,8-9,16-17,20,29-37,40-41,44-47H,12-15,18-19H2,1-3H3/t20-,29-,30-,31-,32-,33+,34-,35-,36+,37-/m1/s1
InChIKeyJJMVGHSXMYXMEJ-CTCTWGKSSA-N
MW689.76 g/mol
LogP-0.17
Rot. Bonds3

About [(2R,3S,4S,5S,6R)-2-[2-[1'-acetyl-7-[2-[(2R,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

[(2R,3S,4S,5S,6R)-2-[2-[1'-acetyl-7-[2-[(2R,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 122492122) has the molecular formula C38H43NO11 and a molecular weight of 689.76 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-2-[2-[1'-acetyl-7-[2-[(2R,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6R)-2-[2-[1'-acetyl-7-[2-[(2R,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
PubChem CID122492122
Molecular FormulaC38H43NO11
Molecular Weight689.76 g/mol
Exact Mass689.28
IUPAC Name[(2R,3S,4S,5S,6R)-2-[2-[1'-acetyl-7-[2-[(2R,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1C#Cc1ccc2c(c1)C1(CCN(C(C)=O)CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](C)[C@H](O)[C@@H]3O)ccc1-2
InChIInChI=1S/C38H43NO11/c1-20-31(18-40)49-29(34(45)33(20)44)10-6-23-4-8-25-26-9-5-24(7-11-30-37(48-22(3)43)36(47)35(46)32(19-41)50-30)17-28(26)38(27(25)16-23)12-14-39(15-13-38)21(2)42/h4-5,8-9,16-17,20,29-37,40-41,44-47H,12-15,18-19H2,1-3H3/t20-,29-,30-,31-,32-,33+,34-,35-,36+,37-/m1/s1
InChIKeyJJMVGHSXMYXMEJ-CTCTWGKSSA-N
XLogP-0.17
TPSA186.45 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.76
LogP ≤ 5-0.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5S,6R)-2-[2-[1'-acetyl-7-[2-[(2R,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6R)-2-[2-[1'-acetyl-7-[2-[(2R,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5S,6R)-2-[2-[1'-acetyl-7-[2-[(2R,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (CID 122492122) is [(2R,3S,4S,5S,6R)-2-[2-[1'-acetyl-7-[2-[(2R,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5S,6R)-2-[2-[1'-acetyl-7-[2-[(2R,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5S,6R)-2-[2-[1'-acetyl-7-[2-[(2R,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1C#Cc1ccc2c(c1)C1(CCN(C(C)=O)CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](C)[C@H](O)[C@@H]3O)ccc1-2.
What is the InChIKey of [(2R,3S,4S,5S,6R)-2-[2-[1'-acetyl-7-[2-[(2R,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The InChIKey is JJMVGHSXMYXMEJ-CTCTWGKSSA-N. The full InChI is InChI=1S/C38H43NO11/c1-20-31(18-40)49-29(34(45)33(20)44)10-6-23-4-8-25-26-9-5-24(7-11-30-37(48-22(3)43)36(47)35(46)32(19-41)50-30)17-28(26)38(27(25)16-23)12-14-39(15-13-38)21(2)42/h4-5,8-9,16-17,20,29-37,40-41,44-47H,12-15,18-19H2,1-3H3/t20-,29-,30-,31-,32-,33+,34-,35-,36+,37-/m1/s1.
What are the key properties of [(2R,3S,4S,5S,6R)-2-[2-[1'-acetyl-7-[2-[(2R,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
[(2R,3S,4S,5S,6R)-2-[2-[1'-acetyl-7-[2-[(2R,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 689.76 g/mol, XLogP of -0.17, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6R)-2-[2-[1'-acetyl-7-[2-[(2R,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 122492122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).