3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (3R)-6-[[amino(dimethylamino)methylidene]amino]-3-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylcarbamoyl]hexanoate

C37H53F17N4O14 — CID 157158822

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (3R)-6-[[amino(dimethylamino)methylidene]amino]-3-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylcarbamoyl]hexanoate
SMILESCN(C)/C(N)=N/CCC[C@H](CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NCCCCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O
InChIInChI=1S/C37H53F17N4O14/c1-58(2)29(55)57-10-6-7-16(13-19(61)68-12-8-30(38,39)31(40,41)32(42,43)33(44,45)34(46,47)35(48,49)36(50,51)37(52,53)54)26(67)56-9-4-3-5-11-69-27-24(66)22(64)25(18(15-60)71-27)72-28-23(65)21(63)20(62)17(14-59)70-28/h16-18,20-25,27-28,59-60,62-66H,3-15H2,1-2H3,(H2,55,57)(H,56,67)/t16-,17?,18?,20-,21+,22-,23?,24?,25-,27-,28+/m1/s1
InChIKeyGWLRMSLQDQKYDF-SYCMGSIGSA-N
MW1100.81 g/mol
LogP1.52
Rot. Bonds27

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (3R)-6-[[amino(dimethylamino)methylidene]amino]-3-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylcarbamoyl]hexanoate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (3R)-6-[[amino(dimethylamino)methylidene]amino]-3-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylcarbamoyl]hexanoate (PubChem CID 157158822) has the molecular formula C37H53F17N4O14 and a molecular weight of 1100.81 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (3R)-6-[[amino(dimethylamino)methylidene]amino]-3-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylcarbamoyl]hexanoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (3R)-6-[[amino(dimethylamino)methylidene]amino]-3-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylcarbamoyl]hexanoate
PubChem CID157158822
Molecular FormulaC37H53F17N4O14
Molecular Weight1100.81 g/mol
Exact Mass1100.33
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (3R)-6-[[amino(dimethylamino)methylidene]amino]-3-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylcarbamoyl]hexanoate
SMILESCN(C)/C(N)=N/CCC[C@H](CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NCCCCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O
InChIInChI=1S/C37H53F17N4O14/c1-58(2)29(55)57-10-6-7-16(13-19(61)68-12-8-30(38,39)31(40,41)32(42,43)33(44,45)34(46,47)35(48,49)36(50,51)37(52,53)54)26(67)56-9-4-3-5-11-69-27-24(66)22(64)25(18(15-60)71-27)72-28-23(65)21(63)20(62)17(14-59)70-28/h16-18,20-25,27-28,59-60,62-66H,3-15H2,1-2H3,(H2,55,57)(H,56,67)/t16-,17?,18?,20-,21+,22-,23?,24?,25-,27-,28+/m1/s1
InChIKeyGWLRMSLQDQKYDF-SYCMGSIGSA-N
XLogP1.52
TPSA275.55 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.81
LogP ≤ 51.52
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (3R)-6-[[amino(dimethylamino)methylidene]amino]-3-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylcarbamoyl]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (3R)-6-[[amino(dimethylamino)methylidene]amino]-3-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylcarbamoyl]hexanoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (3R)-6-[[amino(dimethylamino)methylidene]amino]-3-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylcarbamoyl]hexanoate (CID 157158822) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (3R)-6-[[amino(dimethylamino)methylidene]amino]-3-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylcarbamoyl]hexanoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (3R)-6-[[amino(dimethylamino)methylidene]amino]-3-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylcarbamoyl]hexanoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (3R)-6-[[amino(dimethylamino)methylidene]amino]-3-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylcarbamoyl]hexanoate is CN(C)/C(N)=N/CCC[C@H](CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NCCCCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)[C@H](O)C1O.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (3R)-6-[[amino(dimethylamino)methylidene]amino]-3-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylcarbamoyl]hexanoate?
The InChIKey is GWLRMSLQDQKYDF-SYCMGSIGSA-N. The full InChI is InChI=1S/C37H53F17N4O14/c1-58(2)29(55)57-10-6-7-16(13-19(61)68-12-8-30(38,39)31(40,41)32(42,43)33(44,45)34(46,47)35(48,49)36(50,51)37(52,53)54)26(67)56-9-4-3-5-11-69-27-24(66)22(64)25(18(15-60)71-27)72-28-23(65)21(63)20(62)17(14-59)70-28/h16-18,20-25,27-28,59-60,62-66H,3-15H2,1-2H3,(H2,55,57)(H,56,67)/t16-,17?,18?,20-,21+,22-,23?,24?,25-,27-,28+/m1/s1.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (3R)-6-[[amino(dimethylamino)methylidene]amino]-3-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylcarbamoyl]hexanoate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (3R)-6-[[amino(dimethylamino)methylidene]amino]-3-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylcarbamoyl]hexanoate has a molecular weight of 1100.81 g/mol, XLogP of 1.52, 27 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (3R)-6-[[amino(dimethylamino)methylidene]amino]-3-[5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypentylcarbamoyl]hexanoate is sourced from PubChem (CID 157158822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).