[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(1S,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]cyclohexen-1-yl]methyl acetate

C30H39NO16 — CID 10417025

IUPAC[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(1S,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]cyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H](NC2C=C(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H39NO16/c1-13(32)40-11-21-9-23(27(44-17(5)36)29(46-19(7)38)25(21)42-15(3)34)31-24-10-22(12-41-14(2)33)26(43-16(4)35)30(47-20(8)39)28(24)45-18(6)37/h9-10,23-31H,11-12H2,1-8H3/t23-,24?,25+,26+,27-,28-,29-,30-/m0/s1
InChIKeyFHWQPSWYAPOYNY-RYYNKBHUSA-N
MW669.63 g/mol
LogP-0.09
Rot. Bonds12

About [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(1S,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]cyclohexen-1-yl]methyl acetate

[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(1S,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]cyclohexen-1-yl]methyl acetate (PubChem CID 10417025) has the molecular formula C30H39NO16 and a molecular weight of 669.63 g/mol. Its IUPAC name is [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(1S,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]cyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(1S,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]cyclohexen-1-yl]methyl acetate
PubChem CID10417025
Molecular FormulaC30H39NO16
Molecular Weight669.63 g/mol
Exact Mass669.23
IUPAC Name[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(1S,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]cyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H](NC2C=C(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H39NO16/c1-13(32)40-11-21-9-23(27(44-17(5)36)29(46-19(7)38)25(21)42-15(3)34)31-24-10-22(12-41-14(2)33)26(43-16(4)35)30(47-20(8)39)28(24)45-18(6)37/h9-10,23-31H,11-12H2,1-8H3/t23-,24?,25+,26+,27-,28-,29-,30-/m0/s1
InChIKeyFHWQPSWYAPOYNY-RYYNKBHUSA-N
XLogP-0.09
TPSA222.43 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.63
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(1S,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]cyclohexen-1-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(1S,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]cyclohexen-1-yl]methyl acetate?
The IUPAC name of [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(1S,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]cyclohexen-1-yl]methyl acetate (CID 10417025) is [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(1S,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]cyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(1S,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]cyclohexen-1-yl]methyl acetate?
The canonical SMILES for [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(1S,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]cyclohexen-1-yl]methyl acetate is CC(=O)OCC1=C[C@H](NC2C=C(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(1S,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]cyclohexen-1-yl]methyl acetate?
The InChIKey is FHWQPSWYAPOYNY-RYYNKBHUSA-N. The full InChI is InChI=1S/C30H39NO16/c1-13(32)40-11-21-9-23(27(44-17(5)36)29(46-19(7)38)25(21)42-15(3)34)31-24-10-22(12-41-14(2)33)26(43-16(4)35)30(47-20(8)39)28(24)45-18(6)37/h9-10,23-31H,11-12H2,1-8H3/t23-,24?,25+,26+,27-,28-,29-,30-/m0/s1.
What are the key properties of [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(1S,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]cyclohexen-1-yl]methyl acetate?
[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(1S,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]cyclohexen-1-yl]methyl acetate has a molecular weight of 669.63 g/mol, XLogP of -0.09, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(1S,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]cyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 10417025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).