[(2R,3R,4S,5R,6R)-6-[(3aS,4R,5S,6S,6aR)-5-acetamido-4-(imidazole-1-carbothioyloxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C31H41N3O14S — CID 10723499

IUPAC[(2R,3R,4S,5R,6R)-6-[(3aS,4R,5S,6S,6aR)-5-acetamido-4-(imidazole-1-carbothioyloxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(=S)n2ccnc2)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C31H41N3O14S/c1-15(35)33-21-23(26-27(48-31(47-26)9-7-6-8-10-31)24(21)46-30(49)34-12-11-32-14-34)45-29-28(43-19(5)39)25(42-18(4)38)22(41-17(3)37)20(44-29)13-40-16(2)36/h11-12,14,20-29H,6-10,13H2,1-5H3,(H,33,35)/t20-,21+,22-,23+,24-,25+,26-,27+,28-,29+/m1/s1
InChIKeyKXQPWAOURMAQIY-PNGMJFAOSA-N
MW711.74 g/mol
LogP0.83
Rot. Bonds9

About [(2R,3R,4S,5R,6R)-6-[(3aS,4R,5S,6S,6aR)-5-acetamido-4-(imidazole-1-carbothioyloxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-6-[(3aS,4R,5S,6S,6aR)-5-acetamido-4-(imidazole-1-carbothioyloxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 10723499) has the molecular formula C31H41N3O14S and a molecular weight of 711.74 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(3aS,4R,5S,6S,6aR)-5-acetamido-4-(imidazole-1-carbothioyloxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-[(3aS,4R,5S,6S,6aR)-5-acetamido-4-(imidazole-1-carbothioyloxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID10723499
Molecular FormulaC31H41N3O14S
Molecular Weight711.74 g/mol
Exact Mass711.23
IUPAC Name[(2R,3R,4S,5R,6R)-6-[(3aS,4R,5S,6S,6aR)-5-acetamido-4-(imidazole-1-carbothioyloxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(=S)n2ccnc2)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C31H41N3O14S/c1-15(35)33-21-23(26-27(48-31(47-26)9-7-6-8-10-31)24(21)46-30(49)34-12-11-32-14-34)45-29-28(43-19(5)39)25(42-18(4)38)22(41-17(3)37)20(44-29)13-40-16(2)36/h11-12,14,20-29H,6-10,13H2,1-5H3,(H,33,35)/t20-,21+,22-,23+,24-,25+,26-,27+,28-,29+/m1/s1
InChIKeyKXQPWAOURMAQIY-PNGMJFAOSA-N
XLogP0.83
TPSA198.27 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.74
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-6-[(3aS,4R,5S,6S,6aR)-5-acetamido-4-(imidazole-1-carbothioyloxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

CID 124760268
CID 124760268
CID 99657744
CID 99657744
[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 169436527
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139624318
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 12900926
[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 100984332
O-[(1R,2R,3R,4S,5S)-2-acetamido-3,4,5-tris(methoxymethoxy)cyclopentyl] imidazole-1-carbothioate
CID 10025867
[(2R,3S,4S,5S)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxyoxan-2-yl]methyl acetate
CID 71299525
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
(4-acetamido-3,5,6-triacetyloxyoxan-2-yl)methyl acetate
CID 548258
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[(3aS,4R,5S,6S,6aR)-5-acetamido-4-(imidazole-1-carbothioyloxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-[(3aS,4R,5S,6S,6aR)-5-acetamido-4-(imidazole-1-carbothioyloxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 10723499) is [(2R,3R,4S,5R,6R)-6-[(3aS,4R,5S,6S,6aR)-5-acetamido-4-(imidazole-1-carbothioyloxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[(3aS,4R,5S,6S,6aR)-5-acetamido-4-(imidazole-1-carbothioyloxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[(3aS,4R,5S,6S,6aR)-5-acetamido-4-(imidazole-1-carbothioyloxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@@H](OC(=S)n2ccnc2)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[(3aS,4R,5S,6S,6aR)-5-acetamido-4-(imidazole-1-carbothioyloxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is KXQPWAOURMAQIY-PNGMJFAOSA-N. The full InChI is InChI=1S/C31H41N3O14S/c1-15(35)33-21-23(26-27(48-31(47-26)9-7-6-8-10-31)24(21)46-30(49)34-12-11-32-14-34)45-29-28(43-19(5)39)25(42-18(4)38)22(41-17(3)37)20(44-29)13-40-16(2)36/h11-12,14,20-29H,6-10,13H2,1-5H3,(H,33,35)/t20-,21+,22-,23+,24-,25+,26-,27+,28-,29+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[(3aS,4R,5S,6S,6aR)-5-acetamido-4-(imidazole-1-carbothioyloxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-6-[(3aS,4R,5S,6S,6aR)-5-acetamido-4-(imidazole-1-carbothioyloxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 711.74 g/mol, XLogP of 0.83, 9 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-[(3aS,4R,5S,6S,6aR)-5-acetamido-4-(imidazole-1-carbothioyloxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-6-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10723499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).