(2R,3S)-6-(hexylamino)-2,3,5,8-tetrahydroxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione

C21H27NO6 — CID 155527535

IUPAC(2R,3S)-6-(hexylamino)-2,3,5,8-tetrahydroxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
SMILESCCCCCCNc1cc(O)c2c(c1O)C(=O)C1=C(C[C@@H](O)[C@@](C)(O)C1)C2=O
InChIInChI=1S/C21H27NO6/c1-3-4-5-6-7-22-13-9-14(23)16-17(20(13)27)19(26)12-10-21(2,28)15(24)8-11(12)18(16)25/h9,15,22-24,27-28H,3-8,10H2,1-2H3/t15-,21+/m1/s1
InChIKeyPZLWEKXJXPTPQO-VFNWGFHPSA-N
MW389.45 g/mol
LogP2.67
Rot. Bonds6

About (2R,3S)-6-(hexylamino)-2,3,5,8-tetrahydroxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione

(2R,3S)-6-(hexylamino)-2,3,5,8-tetrahydroxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione (PubChem CID 155527535) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is (2R,3S)-6-(hexylamino)-2,3,5,8-tetrahydroxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione.

Molecular Properties

Compound Name(2R,3S)-6-(hexylamino)-2,3,5,8-tetrahydroxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
PubChem CID155527535
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name(2R,3S)-6-(hexylamino)-2,3,5,8-tetrahydroxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
SMILESCCCCCCNc1cc(O)c2c(c1O)C(=O)C1=C(C[C@@H](O)[C@@](C)(O)C1)C2=O
InChIInChI=1S/C21H27NO6/c1-3-4-5-6-7-22-13-9-14(23)16-17(20(13)27)19(26)12-10-21(2,28)15(24)8-11(12)18(16)25/h9,15,22-24,27-28H,3-8,10H2,1-2H3/t15-,21+/m1/s1
InChIKeyPZLWEKXJXPTPQO-VFNWGFHPSA-N
XLogP2.67
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze (2R,3S)-6-(hexylamino)-2,3,5,8-tetrahydroxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-6-(hexylamino)-2,3,5,8-tetrahydroxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione?
The IUPAC name of (2R,3S)-6-(hexylamino)-2,3,5,8-tetrahydroxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione (CID 155527535) is (2R,3S)-6-(hexylamino)-2,3,5,8-tetrahydroxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione.
What is the SMILES notation for (2R,3S)-6-(hexylamino)-2,3,5,8-tetrahydroxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione?
The canonical SMILES for (2R,3S)-6-(hexylamino)-2,3,5,8-tetrahydroxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione is CCCCCCNc1cc(O)c2c(c1O)C(=O)C1=C(C[C@@H](O)[C@@](C)(O)C1)C2=O.
What is the InChIKey of (2R,3S)-6-(hexylamino)-2,3,5,8-tetrahydroxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione?
The InChIKey is PZLWEKXJXPTPQO-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H27NO6/c1-3-4-5-6-7-22-13-9-14(23)16-17(20(13)27)19(26)12-10-21(2,28)15(24)8-11(12)18(16)25/h9,15,22-24,27-28H,3-8,10H2,1-2H3/t15-,21+/m1/s1.
What are the key properties of (2R,3S)-6-(hexylamino)-2,3,5,8-tetrahydroxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione?
(2R,3S)-6-(hexylamino)-2,3,5,8-tetrahydroxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione has a molecular weight of 389.45 g/mol, XLogP of 2.67, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-6-(hexylamino)-2,3,5,8-tetrahydroxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione is sourced from PubChem (CID 155527535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).