[(1S,2S,5R,6S)-6-acetyloxy-5-hydroxy-4-(hydroxymethyl)-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-3-en-1-yl] acetate

C18H27NO10 — CID 10070575

IUPAC[(1S,2S,5R,6S)-6-acetyloxy-5-hydroxy-4-(hydroxymethyl)-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)C(CO)=C[C@@H]1NC1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H27NO10/c1-7(22)28-17-12(4-10(6-21)14(25)18(17)29-8(2)23)19-11-3-9(5-20)13(24)16(27)15(11)26/h3-4,11-21,24-27H,5-6H2,1-2H3/t11?,12-,13+,14+,15-,16-,17-,18-/m0/s1
InChIKeyDDEXJMFXAKYVON-ZDFFRMSTSA-N
MW417.41 g/mol
LogP-3.52
Rot. Bonds6

About [(1S,2S,5R,6S)-6-acetyloxy-5-hydroxy-4-(hydroxymethyl)-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-3-en-1-yl] acetate

[(1S,2S,5R,6S)-6-acetyloxy-5-hydroxy-4-(hydroxymethyl)-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-3-en-1-yl] acetate (PubChem CID 10070575) has the molecular formula C18H27NO10 and a molecular weight of 417.41 g/mol. Its IUPAC name is [(1S,2S,5R,6S)-6-acetyloxy-5-hydroxy-4-(hydroxymethyl)-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,5R,6S)-6-acetyloxy-5-hydroxy-4-(hydroxymethyl)-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-3-en-1-yl] acetate
PubChem CID10070575
Molecular FormulaC18H27NO10
Molecular Weight417.41 g/mol
Exact Mass417.16
IUPAC Name[(1S,2S,5R,6S)-6-acetyloxy-5-hydroxy-4-(hydroxymethyl)-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)C(CO)=C[C@@H]1NC1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H27NO10/c1-7(22)28-17-12(4-10(6-21)14(25)18(17)29-8(2)23)19-11-3-9(5-20)13(24)16(27)15(11)26/h3-4,11-21,24-27H,5-6H2,1-2H3/t11?,12-,13+,14+,15-,16-,17-,18-/m0/s1
InChIKeyDDEXJMFXAKYVON-ZDFFRMSTSA-N
XLogP-3.52
TPSA186.01 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500417.41
LogP ≤ 5-3.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2S,5R,6S)-6-acetyloxy-5-hydroxy-4-(hydroxymethyl)-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-3-en-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R,6S)-6-acetyloxy-5-hydroxy-4-(hydroxymethyl)-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,2S,5R,6S)-6-acetyloxy-5-hydroxy-4-(hydroxymethyl)-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-3-en-1-yl] acetate (CID 10070575) is [(1S,2S,5R,6S)-6-acetyloxy-5-hydroxy-4-(hydroxymethyl)-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,2S,5R,6S)-6-acetyloxy-5-hydroxy-4-(hydroxymethyl)-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,2S,5R,6S)-6-acetyloxy-5-hydroxy-4-(hydroxymethyl)-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-3-en-1-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)C(CO)=C[C@@H]1NC1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(1S,2S,5R,6S)-6-acetyloxy-5-hydroxy-4-(hydroxymethyl)-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-3-en-1-yl] acetate?
The InChIKey is DDEXJMFXAKYVON-ZDFFRMSTSA-N. The full InChI is InChI=1S/C18H27NO10/c1-7(22)28-17-12(4-10(6-21)14(25)18(17)29-8(2)23)19-11-3-9(5-20)13(24)16(27)15(11)26/h3-4,11-21,24-27H,5-6H2,1-2H3/t11?,12-,13+,14+,15-,16-,17-,18-/m0/s1.
What are the key properties of [(1S,2S,5R,6S)-6-acetyloxy-5-hydroxy-4-(hydroxymethyl)-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-3-en-1-yl] acetate?
[(1S,2S,5R,6S)-6-acetyloxy-5-hydroxy-4-(hydroxymethyl)-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-3-en-1-yl] acetate has a molecular weight of 417.41 g/mol, XLogP of -3.52, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R,6S)-6-acetyloxy-5-hydroxy-4-(hydroxymethyl)-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 10070575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).