[(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4S)-1,2,4,5-tetraacetyloxy-6-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate

C52H60F17N3O22 — CID 58678912

IUPAC[(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4S)-1,2,4,5-tetraacetyloxy-6-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC(OC(C)=O)[C@H](O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C52H60F17N3O22/c1-23(73)84-21-33(87-25(3)75)36(94-43-40(92-30(8)80)38(90-28(6)78)35(88-26(4)76)34(93-43)22-85-24(2)74)37(89-27(5)77)39(91-29(7)79)42(82)72-32(16-12-13-18-71-44(83)86-20-31-14-10-9-11-15-31)41(81)70-19-17-45(53,54)46(55,56)47(57,58)48(59,60)49(61,62)50(63,64)51(65,66)52(67,68)69/h9-11,14-15,32-40,43H,12-13,16-22H2,1-8H3,(H,70,81)(H,71,83)(H,72,82)/t32?,33?,34?,35-,36-,37-,38-,39?,40?,43-/m0/s1
InChIKeyUNKQHZGFRLJWLP-XRHDHPFFSA-N
MW1402.02 g/mol
LogP5.91
Rot. Bonds34

About [(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4S)-1,2,4,5-tetraacetyloxy-6-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate

[(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4S)-1,2,4,5-tetraacetyloxy-6-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 58678912) has the molecular formula C52H60F17N3O22 and a molecular weight of 1402.02 g/mol. Its IUPAC name is [(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4S)-1,2,4,5-tetraacetyloxy-6-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4S)-1,2,4,5-tetraacetyloxy-6-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID58678912
Molecular FormulaC52H60F17N3O22
Molecular Weight1402.02 g/mol
Exact Mass1401.34
IUPAC Name[(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4S)-1,2,4,5-tetraacetyloxy-6-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC(OC(C)=O)[C@H](O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C52H60F17N3O22/c1-23(73)84-21-33(87-25(3)75)36(94-43-40(92-30(8)80)38(90-28(6)78)35(88-26(4)76)34(93-43)22-85-24(2)74)37(89-27(5)77)39(91-29(7)79)42(82)72-32(16-12-13-18-71-44(83)86-20-31-14-10-9-11-15-31)41(81)70-19-17-45(53,54)46(55,56)47(57,58)48(59,60)49(61,62)50(63,64)51(65,66)52(67,68)69/h9-11,14-15,32-40,43H,12-13,16-22H2,1-8H3,(H,70,81)(H,71,83)(H,72,82)/t32?,33?,34?,35-,36-,37-,38-,39?,40?,43-/m0/s1
InChIKeyUNKQHZGFRLJWLP-XRHDHPFFSA-N
XLogP5.91
TPSA325.39 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds34
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001402.02
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4S)-1,2,4,5-tetraacetyloxy-6-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4S)-1,2,4,5-tetraacetyloxy-6-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4S)-1,2,4,5-tetraacetyloxy-6-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate (CID 58678912) is [(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4S)-1,2,4,5-tetraacetyloxy-6-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4S)-1,2,4,5-tetraacetyloxy-6-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4S)-1,2,4,5-tetraacetyloxy-6-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC(OC(C)=O)[C@H](O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4S)-1,2,4,5-tetraacetyloxy-6-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is UNKQHZGFRLJWLP-XRHDHPFFSA-N. The full InChI is InChI=1S/C52H60F17N3O22/c1-23(73)84-21-33(87-25(3)75)36(94-43-40(92-30(8)80)38(90-28(6)78)35(88-26(4)76)34(93-43)22-85-24(2)74)37(89-27(5)77)39(91-29(7)79)42(82)72-32(16-12-13-18-71-44(83)86-20-31-14-10-9-11-15-31)41(81)70-19-17-45(53,54)46(55,56)47(57,58)48(59,60)49(61,62)50(63,64)51(65,66)52(67,68)69/h9-11,14-15,32-40,43H,12-13,16-22H2,1-8H3,(H,70,81)(H,71,83)(H,72,82)/t32?,33?,34?,35-,36-,37-,38-,39?,40?,43-/m0/s1.
What are the key properties of [(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4S)-1,2,4,5-tetraacetyloxy-6-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate?
[(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4S)-1,2,4,5-tetraacetyloxy-6-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1402.02 g/mol, XLogP of 5.91, 34 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4S)-1,2,4,5-tetraacetyloxy-6-[[1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylamino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-6-oxohexan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 58678912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).