(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-[[[(2R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one

C21H33NO8 — CID 42600802

IUPAC(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-[[[(2R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCC1=C2[C@@H]3OC(=O)C(CNC4C(O)C(O)C(CO)O[C@H]4O)C3(O)CC[C@@]2(C)CCC1
InChIInChI=1S/C21H33NO8/c1-10-4-3-5-20(2)6-7-21(28)11(18(26)30-17(21)13(10)20)8-22-14-16(25)15(24)12(9-23)29-19(14)27/h11-12,14-17,19,22-25,27-28H,3-9H2,1-2H3/t11?,12?,14?,15?,16?,17-,19+,20+,21?/m0/s1
InChIKeyFPWADQFUADHSCZ-IRNZWTROSA-N
MW427.49 g/mol
LogP-1.05
Rot. Bonds4

About (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-[[[(2R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one

(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-[[[(2R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 42600802) has the molecular formula C21H33NO8 and a molecular weight of 427.49 g/mol. Its IUPAC name is (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-[[[(2R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-[[[(2R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID42600802
Molecular FormulaC21H33NO8
Molecular Weight427.49 g/mol
Exact Mass427.22
IUPAC Name(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-[[[(2R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCC1=C2[C@@H]3OC(=O)C(CNC4C(O)C(O)C(CO)O[C@H]4O)C3(O)CC[C@@]2(C)CCC1
InChIInChI=1S/C21H33NO8/c1-10-4-3-5-20(2)6-7-21(28)11(18(26)30-17(21)13(10)20)8-22-14-16(25)15(24)12(9-23)29-19(14)27/h11-12,14-17,19,22-25,27-28H,3-9H2,1-2H3/t11?,12?,14?,15?,16?,17-,19+,20+,21?/m0/s1
InChIKeyFPWADQFUADHSCZ-IRNZWTROSA-N
XLogP-1.05
TPSA148.71 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 5-1.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-[[[(2R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-[[[(2R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-[[[(2R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one (CID 42600802) is (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-[[[(2R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-[[[(2R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-[[[(2R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one is CC1=C2[C@@H]3OC(=O)C(CNC4C(O)C(O)C(CO)O[C@H]4O)C3(O)CC[C@@]2(C)CCC1.
What is the InChIKey of (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-[[[(2R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is FPWADQFUADHSCZ-IRNZWTROSA-N. The full InChI is InChI=1S/C21H33NO8/c1-10-4-3-5-20(2)6-7-21(28)11(18(26)30-17(21)13(10)20)8-22-14-16(25)15(24)12(9-23)29-19(14)27/h11-12,14-17,19,22-25,27-28H,3-9H2,1-2H3/t11?,12?,14?,15?,16?,17-,19+,20+,21?/m0/s1.
What are the key properties of (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-[[[(2R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-[[[(2R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 427.49 g/mol, XLogP of -1.05, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-[[[(2R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 42600802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).