(3S)-2-(hydroxymethyl)-6-[2-[1'-methyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]oxane-3,4,5-triol;5-oxopyrrolidine-2-carbaldehyde

C39H46N2O12 — CID 144652850

IUPAC(3S)-2-(hydroxymethyl)-6-[2-[1'-methyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]oxane-3,4,5-triol;5-oxopyrrolidine-2-carbaldehyde
SMILESCN1CCC2(CC1)c1cc(C#CC3OC(CO)[C@@H](O)C(O)C3O)ccc1-c1ccc(C#CC3OC(CO)[C@@H](O)C(O)C3O)cc12.O=CC1CCC(=O)N1
InChIInChI=1S/C34H39NO10.C5H7NO2/c1-35-12-10-34(11-13-35)22-14-18(4-8-24-28(38)32(42)30(40)26(16-36)44-24)2-6-20(22)21-7-3-19(15-23(21)34)5-9-25-29(39)33(43)31(41)27(17-37)45-25;7-3-4-1-2-5(8)6-4/h2-3,6-7,14-15,24-33,36-43H,10-13,16-17H2,1H3;3-4H,1-2H2,(H,6,8)/t24?,25?,26?,27?,28?,29?,30-,31-,32?,33?;/m1./s1
InChIKeyWYUGMFYFDHLAQP-RXOXCKJRSA-N
MW734.80 g/mol
LogP-2.47
Rot. Bonds3

About (3S)-2-(hydroxymethyl)-6-[2-[1'-methyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]oxane-3,4,5-triol;5-oxopyrrolidine-2-carbaldehyde

(3S)-2-(hydroxymethyl)-6-[2-[1'-methyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]oxane-3,4,5-triol;5-oxopyrrolidine-2-carbaldehyde (PubChem CID 144652850) has the molecular formula C39H46N2O12 and a molecular weight of 734.80 g/mol. Its IUPAC name is (3S)-2-(hydroxymethyl)-6-[2-[1'-methyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]oxane-3,4,5-triol;5-oxopyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(3S)-2-(hydroxymethyl)-6-[2-[1'-methyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]oxane-3,4,5-triol;5-oxopyrrolidine-2-carbaldehyde
PubChem CID144652850
Molecular FormulaC39H46N2O12
Molecular Weight734.80 g/mol
Exact Mass734.31
IUPAC Name(3S)-2-(hydroxymethyl)-6-[2-[1'-methyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]oxane-3,4,5-triol;5-oxopyrrolidine-2-carbaldehyde
SMILESCN1CCC2(CC1)c1cc(C#CC3OC(CO)[C@@H](O)C(O)C3O)ccc1-c1ccc(C#CC3OC(CO)[C@@H](O)C(O)C3O)cc12.O=CC1CCC(=O)N1
InChIInChI=1S/C34H39NO10.C5H7NO2/c1-35-12-10-34(11-13-35)22-14-18(4-8-24-28(38)32(42)30(40)26(16-36)44-24)2-6-20(22)21-7-3-19(15-23(21)34)5-9-25-29(39)33(43)31(41)27(17-37)45-25;7-3-4-1-2-5(8)6-4/h2-3,6-7,14-15,24-33,36-43H,10-13,16-17H2,1H3;3-4H,1-2H2,(H,6,8)/t24?,25?,26?,27?,28?,29?,30-,31-,32?,33?;/m1./s1
InChIKeyWYUGMFYFDHLAQP-RXOXCKJRSA-N
XLogP-2.47
TPSA229.71 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.80
LogP ≤ 5-2.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3S)-2-(hydroxymethyl)-6-[2-[1'-methyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]oxane-3,4,5-triol;5-oxopyrrolidine-2-carbaldehyde with MolForge

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Related Compounds

1-[2,7-bis[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-2-(dimethylamino)ethanone
CID 144652896
[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-(2-methylpyrazol-3-yl)methanone
CID 90251264
2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-1'-methylspiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 134570602
cyclobutyl-[2-methyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]methanone
CID 155076005
[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]-[(2S)-oxolan-2-yl]methanone
CID 90251263
2-(hydroxymethyl)-6-[2-[9-hydroxy-9-methyl-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]oxane-3,4,5-triol
CID 123230484
(5S)-2-[2-[9,9-dimethyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134570435
[(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
(5S)-2-[2-[7-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144652699
(2R,3R,4R,5S,6R)-2-[2-[9,9-bis(2-hydroxyethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90238648
2-[2-[9-(cyclopentylmethyl)-9-hydroxy-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123718733
5,16-bis[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-10-oxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-11-one
CID 123825162

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(hydroxymethyl)-6-[2-[1'-methyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]oxane-3,4,5-triol;5-oxopyrrolidine-2-carbaldehyde?
The IUPAC name of (3S)-2-(hydroxymethyl)-6-[2-[1'-methyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]oxane-3,4,5-triol;5-oxopyrrolidine-2-carbaldehyde (CID 144652850) is (3S)-2-(hydroxymethyl)-6-[2-[1'-methyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]oxane-3,4,5-triol;5-oxopyrrolidine-2-carbaldehyde.
What is the SMILES notation for (3S)-2-(hydroxymethyl)-6-[2-[1'-methyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]oxane-3,4,5-triol;5-oxopyrrolidine-2-carbaldehyde?
The canonical SMILES for (3S)-2-(hydroxymethyl)-6-[2-[1'-methyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]oxane-3,4,5-triol;5-oxopyrrolidine-2-carbaldehyde is CN1CCC2(CC1)c1cc(C#CC3OC(CO)[C@@H](O)C(O)C3O)ccc1-c1ccc(C#CC3OC(CO)[C@@H](O)C(O)C3O)cc12.O=CC1CCC(=O)N1.
What is the InChIKey of (3S)-2-(hydroxymethyl)-6-[2-[1'-methyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]oxane-3,4,5-triol;5-oxopyrrolidine-2-carbaldehyde?
The InChIKey is WYUGMFYFDHLAQP-RXOXCKJRSA-N. The full InChI is InChI=1S/C34H39NO10.C5H7NO2/c1-35-12-10-34(11-13-35)22-14-18(4-8-24-28(38)32(42)30(40)26(16-36)44-24)2-6-20(22)21-7-3-19(15-23(21)34)5-9-25-29(39)33(43)31(41)27(17-37)45-25;7-3-4-1-2-5(8)6-4/h2-3,6-7,14-15,24-33,36-43H,10-13,16-17H2,1H3;3-4H,1-2H2,(H,6,8)/t24?,25?,26?,27?,28?,29?,30-,31-,32?,33?;/m1./s1.
What are the key properties of (3S)-2-(hydroxymethyl)-6-[2-[1'-methyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]oxane-3,4,5-triol;5-oxopyrrolidine-2-carbaldehyde?
(3S)-2-(hydroxymethyl)-6-[2-[1'-methyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]oxane-3,4,5-triol;5-oxopyrrolidine-2-carbaldehyde has a molecular weight of 734.80 g/mol, XLogP of -2.47, 3 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(hydroxymethyl)-6-[2-[1'-methyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]oxane-3,4,5-triol;5-oxopyrrolidine-2-carbaldehyde is sourced from PubChem (CID 144652850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).