(2S,3S)-4-amino-2-methyloxan-3-ol;6,7,11-trihydroxy-9-(2-hydroxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione

C26H29NO9 — CID 145418831

IUPAC(2S,3S)-4-amino-2-methyloxan-3-ol;6,7,11-trihydroxy-9-(2-hydroxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione
SMILESC[C@@H]1OCCC(N)[C@@H]1O.O=C1c2ccccc2C(=O)c2c(O)c3c(c(O)c21)CC(C(=O)CO)CC3O
InChIInChI=1S/C20H16O7.C6H13NO2/c21-7-13(23)8-5-11-14(12(22)6-8)20(27)16-15(19(11)26)17(24)9-3-1-2-4-10(9)18(16)25;1-4-6(8)5(7)2-3-9-4/h1-4,8,12,21-22,26-27H,5-7H2;4-6,8H,2-3,7H2,1H3/t;4-,5?,6+/m.0/s1
InChIKeyGBNXAJKOKUUELM-RVACTLGCSA-N
MW499.52 g/mol
LogP0.51
Rot. Bonds2

About (2S,3S)-4-amino-2-methyloxan-3-ol;6,7,11-trihydroxy-9-(2-hydroxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione

(2S,3S)-4-amino-2-methyloxan-3-ol;6,7,11-trihydroxy-9-(2-hydroxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione (PubChem CID 145418831) has the molecular formula C26H29NO9 and a molecular weight of 499.52 g/mol. Its IUPAC name is (2S,3S)-4-amino-2-methyloxan-3-ol;6,7,11-trihydroxy-9-(2-hydroxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione.

Molecular Properties

Compound Name(2S,3S)-4-amino-2-methyloxan-3-ol;6,7,11-trihydroxy-9-(2-hydroxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione
PubChem CID145418831
Molecular FormulaC26H29NO9
Molecular Weight499.52 g/mol
Exact Mass499.18
IUPAC Name(2S,3S)-4-amino-2-methyloxan-3-ol;6,7,11-trihydroxy-9-(2-hydroxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione
SMILESC[C@@H]1OCCC(N)[C@@H]1O.O=C1c2ccccc2C(=O)c2c(O)c3c(c(O)c21)CC(C(=O)CO)CC3O
InChIInChI=1S/C20H16O7.C6H13NO2/c21-7-13(23)8-5-11-14(12(22)6-8)20(27)16-15(19(11)26)17(24)9-3-1-2-4-10(9)18(16)25;1-4-6(8)5(7)2-3-9-4/h1-4,8,12,21-22,26-27H,5-7H2;4-6,8H,2-3,7H2,1H3/t;4-,5?,6+/m.0/s1
InChIKeyGBNXAJKOKUUELM-RVACTLGCSA-N
XLogP0.51
TPSA187.61 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 50.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 139363909
(10S)-10-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 70292630
9H-fluoren-9-ylmethyl N-[6-[[(3R)-5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate
CID 145125378
(8R,10S)-10-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-8-(2-hydroxyacetyl)-1-methoxy-6-methyl-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 59835284
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 12851228
(7S,9R)-9-acetyl-7-[[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 166688276
(8R,10S)-10-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-8-[2-(ethylamino)acetyl]-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 59835384
(7S,9S)-7-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 25009242
7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(3-hydroxy-2-oxopropoxy)-8,10-dihydro-7H-tetracene-5,12-dione
CID 67853878
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 70457790
(10S)-6,11-dihydroxy-1,10-dimethoxy-8-[2-[(2-methylpropan-2-yl)oxy]acetyl]-7,8,9,10-tetrahydrotetracene-5,12-dione;2-methyloxan-4-amine
CID 144752970
(8R,10S)-10-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-1-methoxy-6-methyl-8-propanoyl-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 58756541

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-amino-2-methyloxan-3-ol;6,7,11-trihydroxy-9-(2-hydroxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione?
The IUPAC name of (2S,3S)-4-amino-2-methyloxan-3-ol;6,7,11-trihydroxy-9-(2-hydroxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione (CID 145418831) is (2S,3S)-4-amino-2-methyloxan-3-ol;6,7,11-trihydroxy-9-(2-hydroxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione.
What is the SMILES notation for (2S,3S)-4-amino-2-methyloxan-3-ol;6,7,11-trihydroxy-9-(2-hydroxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione?
The canonical SMILES for (2S,3S)-4-amino-2-methyloxan-3-ol;6,7,11-trihydroxy-9-(2-hydroxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione is C[C@@H]1OCCC(N)[C@@H]1O.O=C1c2ccccc2C(=O)c2c(O)c3c(c(O)c21)CC(C(=O)CO)CC3O.
What is the InChIKey of (2S,3S)-4-amino-2-methyloxan-3-ol;6,7,11-trihydroxy-9-(2-hydroxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione?
The InChIKey is GBNXAJKOKUUELM-RVACTLGCSA-N. The full InChI is InChI=1S/C20H16O7.C6H13NO2/c21-7-13(23)8-5-11-14(12(22)6-8)20(27)16-15(19(11)26)17(24)9-3-1-2-4-10(9)18(16)25;1-4-6(8)5(7)2-3-9-4/h1-4,8,12,21-22,26-27H,5-7H2;4-6,8H,2-3,7H2,1H3/t;4-,5?,6+/m.0/s1.
What are the key properties of (2S,3S)-4-amino-2-methyloxan-3-ol;6,7,11-trihydroxy-9-(2-hydroxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione?
(2S,3S)-4-amino-2-methyloxan-3-ol;6,7,11-trihydroxy-9-(2-hydroxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione has a molecular weight of 499.52 g/mol, XLogP of 0.51, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-amino-2-methyloxan-3-ol;6,7,11-trihydroxy-9-(2-hydroxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione is sourced from PubChem (CID 145418831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).