CID 100948398

C81H105NO19 — CID 100948398

IUPAC—
SMILESCC(C)C1CC[C@@H](C)CC1OC(=O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2NC(=O)OC(C)(C)C)[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]12
InChIInChI=1S/C81H105NO19/c1-52(2)59-39-38-53(3)44-60(59)93-78(85)96-69-68(70-72(99-80(97-70)40-24-12-25-41-80)73-71(69)98-81(100-73)42-26-13-27-43-81)95-75-63(82-77(84)101-79(4,5)6)66(88-48-56-32-18-9-19-33-56)65(61(45-83)91-75)94-76-74(90-50-58-36-22-11-23-37-58)67(89-49-57-34-20-10-21-35-57)64(87-47-55-30-16-8-17-31-55)62(92-76)51-86-46-54-28-14-7-15-29-54/h7-11,14-23,28-37,52-53,59-76,83H,12-13,24-27,38-51H2,1-6H3,(H,82,84)/t53-,59?,60?,61-,62-,63-,64-,65-,66-,67+,68+,69+,70-,71+,72+,73+,74+,75-,76-/m1/s1
InChIKeyRQSFPKWINZGJFB-DTGQACIISA-N
MW1396.72 g/mol
LogP13.54
Rot. Bonds25

About CID 100948398

CID 100948398 (PubChem CID 100948398) has the molecular formula C81H105NO19 and a molecular weight of 1396.72 g/mol.

Molecular Properties

Compound NameCID 100948398
PubChem CID100948398
Molecular FormulaC81H105NO19
Molecular Weight1396.72 g/mol
Exact Mass1395.73
IUPAC Name—
SMILESCC(C)C1CC[C@@H](C)CC1OC(=O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2NC(=O)OC(C)(C)C)[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]12
InChIInChI=1S/C81H105NO19/c1-52(2)59-39-38-53(3)44-60(59)93-78(85)96-69-68(70-72(99-80(97-70)40-24-12-25-41-80)73-71(69)98-81(100-73)42-26-13-27-43-81)95-75-63(82-77(84)101-79(4,5)6)66(88-48-56-32-18-9-19-33-56)65(61(45-83)91-75)94-76-74(90-50-58-36-22-11-23-37-58)67(89-49-57-34-20-10-21-35-57)64(87-47-55-30-16-8-17-31-55)62(92-76)51-86-46-54-28-14-7-15-29-54/h7-11,14-23,28-37,52-53,59-76,83H,12-13,24-27,38-51H2,1-6H3,(H,82,84)/t53-,59?,60?,61-,62-,63-,64-,65-,66-,67+,68+,69+,70-,71+,72+,73+,74+,75-,76-/m1/s1
InChIKeyRQSFPKWINZGJFB-DTGQACIISA-N
XLogP13.54
TPSA214.08 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001396.72
LogP ≤ 513.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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Related Compounds

CID 98046413
CID 98046413
(3R,4S,5R,6R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 102257251
methyl (2R,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11400562
tert-butyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11457430
[(2R,3S,4R,5R)-4,6-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102193652
N-[(2S,3S,4R,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-prop-2-enoxyoxan-3-yl]acetamide
CID 102388063
(2S,4R,5S,6R)-3-methylidene-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101445116
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid
CID 10604949
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]acetamide
CID 101185167
2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propan-2-yloxyoxan-3-yl]carbamate
CID 102322591
[(2R,3S,4R,5R,6R)-6-[(1R,2R,3R,5R,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 177450937
[(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 100950363

Frequently Asked Questions

What is the IUPAC name of CID 100948398?
The IUPAC name of CID 100948398 (CID 100948398) is not available.
What is the SMILES notation for CID 100948398?
The canonical SMILES for CID 100948398 is CC(C)C1CC[C@@H](C)CC1OC(=O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2NC(=O)OC(C)(C)C)[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]12.
What is the InChIKey of CID 100948398?
The InChIKey is RQSFPKWINZGJFB-DTGQACIISA-N. The full InChI is InChI=1S/C81H105NO19/c1-52(2)59-39-38-53(3)44-60(59)93-78(85)96-69-68(70-72(99-80(97-70)40-24-12-25-41-80)73-71(69)98-81(100-73)42-26-13-27-43-81)95-75-63(82-77(84)101-79(4,5)6)66(88-48-56-32-18-9-19-33-56)65(61(45-83)91-75)94-76-74(90-50-58-36-22-11-23-37-58)67(89-49-57-34-20-10-21-35-57)64(87-47-55-30-16-8-17-31-55)62(92-76)51-86-46-54-28-14-7-15-29-54/h7-11,14-23,28-37,52-53,59-76,83H,12-13,24-27,38-51H2,1-6H3,(H,82,84)/t53-,59?,60?,61-,62-,63-,64-,65-,66-,67+,68+,69+,70-,71+,72+,73+,74+,75-,76-/m1/s1.
What are the key properties of CID 100948398?
CID 100948398 has a molecular weight of 1396.72 g/mol, XLogP of 13.54, 25 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 100948398 is sourced from PubChem (CID 100948398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).