1-[1-[(4S)-3,4,5-trihydroxy-6-[[(3S)-1,2,3,4-tetrahydroxy-5-methylhexoxy]methyl]oxan-2-yl]indol-3-yl]propan-2-one

C24H35NO10 — CID 121387843

IUPAC1-[1-[(4S)-3,4,5-trihydroxy-6-[[(3S)-1,2,3,4-tetrahydroxy-5-methylhexoxy]methyl]oxan-2-yl]indol-3-yl]propan-2-one
SMILESCC(=O)Cc1cn(C2OC(COC(O)C(O)[C@@H](O)C(O)C(C)C)C(O)[C@H](O)C2O)c2ccccc12
InChIInChI=1S/C24H35NO10/c1-11(2)17(27)19(29)22(32)24(33)34-10-16-18(28)20(30)21(31)23(35-16)25-9-13(8-12(3)26)14-6-4-5-7-15(14)25/h4-7,9,11,16-24,27-33H,8,10H2,1-3H3/t16?,17?,18?,19-,20-,21?,22?,23?,24?/m0/s1
InChIKeyNDSZYEGXAVVPLJ-UGXBJDOXSA-N
MW497.54 g/mol
LogP-1.17
Rot. Bonds10

About 1-[1-[(4S)-3,4,5-trihydroxy-6-[[(3S)-1,2,3,4-tetrahydroxy-5-methylhexoxy]methyl]oxan-2-yl]indol-3-yl]propan-2-one

1-[1-[(4S)-3,4,5-trihydroxy-6-[[(3S)-1,2,3,4-tetrahydroxy-5-methylhexoxy]methyl]oxan-2-yl]indol-3-yl]propan-2-one (PubChem CID 121387843) has the molecular formula C24H35NO10 and a molecular weight of 497.54 g/mol. Its IUPAC name is 1-[1-[(4S)-3,4,5-trihydroxy-6-[[(3S)-1,2,3,4-tetrahydroxy-5-methylhexoxy]methyl]oxan-2-yl]indol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[(4S)-3,4,5-trihydroxy-6-[[(3S)-1,2,3,4-tetrahydroxy-5-methylhexoxy]methyl]oxan-2-yl]indol-3-yl]propan-2-one
PubChem CID121387843
Molecular FormulaC24H35NO10
Molecular Weight497.54 g/mol
Exact Mass497.23
IUPAC Name1-[1-[(4S)-3,4,5-trihydroxy-6-[[(3S)-1,2,3,4-tetrahydroxy-5-methylhexoxy]methyl]oxan-2-yl]indol-3-yl]propan-2-one
SMILESCC(=O)Cc1cn(C2OC(COC(O)C(O)[C@@H](O)C(O)C(C)C)C(O)[C@H](O)C2O)c2ccccc12
InChIInChI=1S/C24H35NO10/c1-11(2)17(27)19(29)22(32)24(33)34-10-16-18(28)20(30)21(31)23(35-16)25-9-13(8-12(3)26)14-6-4-5-7-15(14)25/h4-7,9,11,16-24,27-33H,8,10H2,1-3H3/t16?,17?,18?,19-,20-,21?,22?,23?,24?/m0/s1
InChIKeyNDSZYEGXAVVPLJ-UGXBJDOXSA-N
XLogP-1.17
TPSA182.07 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500497.54
LogP ≤ 5-1.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[1-[(4S)-3,4,5-trihydroxy-6-[[(3S)-1,2,3,4-tetrahydroxy-5-methylhexoxy]methyl]oxan-2-yl]indol-3-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4S)-3,4,5-trihydroxy-6-[[(3S)-1,2,3,4-tetrahydroxy-5-methylhexoxy]methyl]oxan-2-yl]indol-3-yl]propan-2-one?
The IUPAC name of 1-[1-[(4S)-3,4,5-trihydroxy-6-[[(3S)-1,2,3,4-tetrahydroxy-5-methylhexoxy]methyl]oxan-2-yl]indol-3-yl]propan-2-one (CID 121387843) is 1-[1-[(4S)-3,4,5-trihydroxy-6-[[(3S)-1,2,3,4-tetrahydroxy-5-methylhexoxy]methyl]oxan-2-yl]indol-3-yl]propan-2-one.
What is the SMILES notation for 1-[1-[(4S)-3,4,5-trihydroxy-6-[[(3S)-1,2,3,4-tetrahydroxy-5-methylhexoxy]methyl]oxan-2-yl]indol-3-yl]propan-2-one?
The canonical SMILES for 1-[1-[(4S)-3,4,5-trihydroxy-6-[[(3S)-1,2,3,4-tetrahydroxy-5-methylhexoxy]methyl]oxan-2-yl]indol-3-yl]propan-2-one is CC(=O)Cc1cn(C2OC(COC(O)C(O)[C@@H](O)C(O)C(C)C)C(O)[C@H](O)C2O)c2ccccc12.
What is the InChIKey of 1-[1-[(4S)-3,4,5-trihydroxy-6-[[(3S)-1,2,3,4-tetrahydroxy-5-methylhexoxy]methyl]oxan-2-yl]indol-3-yl]propan-2-one?
The InChIKey is NDSZYEGXAVVPLJ-UGXBJDOXSA-N. The full InChI is InChI=1S/C24H35NO10/c1-11(2)17(27)19(29)22(32)24(33)34-10-16-18(28)20(30)21(31)23(35-16)25-9-13(8-12(3)26)14-6-4-5-7-15(14)25/h4-7,9,11,16-24,27-33H,8,10H2,1-3H3/t16?,17?,18?,19-,20-,21?,22?,23?,24?/m0/s1.
What are the key properties of 1-[1-[(4S)-3,4,5-trihydroxy-6-[[(3S)-1,2,3,4-tetrahydroxy-5-methylhexoxy]methyl]oxan-2-yl]indol-3-yl]propan-2-one?
1-[1-[(4S)-3,4,5-trihydroxy-6-[[(3S)-1,2,3,4-tetrahydroxy-5-methylhexoxy]methyl]oxan-2-yl]indol-3-yl]propan-2-one has a molecular weight of 497.54 g/mol, XLogP of -1.17, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4S)-3,4,5-trihydroxy-6-[[(3S)-1,2,3,4-tetrahydroxy-5-methylhexoxy]methyl]oxan-2-yl]indol-3-yl]propan-2-one is sourced from PubChem (CID 121387843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).