CID 99657744

C32H47NO14 — CID 99657744

IUPAC—
SMILESCC(=O)N[C@@H]1[C@@H](OC[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@@H]32)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C32H47NO14/c1-17(34)33-23-26(41-20(4)37)24(40-19(3)36)21(15-38-18(2)35)42-29(23)39-16-22-25-27(45-31(44-25)11-7-5-8-12-31)28-30(43-22)47-32(46-28)13-9-6-10-14-32/h21-30H,5-16H2,1-4H3,(H,33,34)/t21-,22+,23-,24+,25+,26-,27-,28+,29-,30+/m0/s1
InChIKeyKQPACFUEGAAHNG-XFLKXUIRSA-N
MW669.72 g/mol
LogP1.90
Rot. Bonds8

About CID 99657744

CID 99657744 (PubChem CID 99657744) has the molecular formula C32H47NO14 and a molecular weight of 669.72 g/mol.

Molecular Properties

Compound NameCID 99657744
PubChem CID99657744
Molecular FormulaC32H47NO14
Molecular Weight669.72 g/mol
Exact Mass669.30
IUPAC Name—
SMILESCC(=O)N[C@@H]1[C@@H](OC[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@@H]32)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C32H47NO14/c1-17(34)33-23-26(41-20(4)37)24(40-19(3)36)21(15-38-18(2)35)42-29(23)39-16-22-25-27(45-31(44-25)11-7-5-8-12-31)28-30(43-22)47-32(46-28)13-9-6-10-14-32/h21-30H,5-16H2,1-4H3,(H,33,34)/t21-,22+,23-,24+,25+,26-,27-,28+,29-,30+/m0/s1
InChIKeyKQPACFUEGAAHNG-XFLKXUIRSA-N
XLogP1.90
TPSA172.61 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.72
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

CID 124760268
CID 124760268
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate
CID 11103896
CID 42560815
CID 42560815
[(3R,6R)-3,4,5-triacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate
CID 134972340
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(3R,6R)-4,5-diacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 134972278
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methoxyethoxy)oxan-2-yl]methyl acetate
CID 10862370
[(3aR,5R,6R,7S,7aR)-6-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-7-acetyloxy-2-ethoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102514584
[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 134833389
[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 1286720

Frequently Asked Questions

What is the IUPAC name of CID 99657744?
The IUPAC name of CID 99657744 (CID 99657744) is not available.
What is the SMILES notation for CID 99657744?
The canonical SMILES for CID 99657744 is CC(=O)N[C@@H]1[C@@H](OC[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@@H]32)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of CID 99657744?
The InChIKey is KQPACFUEGAAHNG-XFLKXUIRSA-N. The full InChI is InChI=1S/C32H47NO14/c1-17(34)33-23-26(41-20(4)37)24(40-19(3)36)21(15-38-18(2)35)42-29(23)39-16-22-25-27(45-31(44-25)11-7-5-8-12-31)28-30(43-22)47-32(46-28)13-9-6-10-14-32/h21-30H,5-16H2,1-4H3,(H,33,34)/t21-,22+,23-,24+,25+,26-,27-,28+,29-,30+/m0/s1.
What are the key properties of CID 99657744?
CID 99657744 has a molecular weight of 669.72 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 99657744 is sourced from PubChem (CID 99657744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).