methyl 2-[[3-[6-(3-amino-3-oxopropanoyl)-7-[1-(dimethylamino)-2-hydroxyethyl]-4,10-dihydroxy-5-oxo-7,8,8a,9-tetrahydro-6H-anthracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;molecular hydrogen;hydrate

C32H43N3O11 — CID 162010975

IUPACmethyl 2-[[3-[6-(3-amino-3-oxopropanoyl)-7-[1-(dimethylamino)-2-hydroxyethyl]-4,10-dihydroxy-5-oxo-7,8,8a,9-tetrahydro-6H-anthracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;molecular hydrogen;hydrate
SMILESCOC(=O)C(CO)NC(=O)c1cccc(-c2ccc(O)c3c2CC2CC(C(CO)N(C)C)C(C(=O)CC(N)=O)C(=O)C2=C3O)c1.O.[H][H].[H][H]
InChIInChI=1S/C32H37N3O10.H2O.2H2/c1-35(2)22(14-37)20-11-17-10-19-18(15-5-4-6-16(9-15)31(43)34-21(13-36)32(44)45-3)7-8-23(38)27(19)29(41)26(17)30(42)28(20)24(39)12-25(33)40;;;/h4-9,17,20-22,28,36-38,41H,10-14H2,1-3H3,(H2,33,40)(H,34,43);1H2;2*1H
InChIKeyZTEDJWUETFFZCO-UHFFFAOYSA-N
MW645.71 g/mol
LogP0.00
Rot. Bonds11

About methyl 2-[[3-[6-(3-amino-3-oxopropanoyl)-7-[1-(dimethylamino)-2-hydroxyethyl]-4,10-dihydroxy-5-oxo-7,8,8a,9-tetrahydro-6H-anthracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;molecular hydrogen;hydrate

methyl 2-[[3-[6-(3-amino-3-oxopropanoyl)-7-[1-(dimethylamino)-2-hydroxyethyl]-4,10-dihydroxy-5-oxo-7,8,8a,9-tetrahydro-6H-anthracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;molecular hydrogen;hydrate (PubChem CID 162010975) has the molecular formula C32H43N3O11 and a molecular weight of 645.71 g/mol. Its IUPAC name is methyl 2-[[3-[6-(3-amino-3-oxopropanoyl)-7-[1-(dimethylamino)-2-hydroxyethyl]-4,10-dihydroxy-5-oxo-7,8,8a,9-tetrahydro-6H-anthracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;molecular hydrogen;hydrate.

Molecular Properties

Compound Namemethyl 2-[[3-[6-(3-amino-3-oxopropanoyl)-7-[1-(dimethylamino)-2-hydroxyethyl]-4,10-dihydroxy-5-oxo-7,8,8a,9-tetrahydro-6H-anthracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;molecular hydrogen;hydrate
PubChem CID162010975
Molecular FormulaC32H43N3O11
Molecular Weight645.71 g/mol
Exact Mass645.29
IUPAC Namemethyl 2-[[3-[6-(3-amino-3-oxopropanoyl)-7-[1-(dimethylamino)-2-hydroxyethyl]-4,10-dihydroxy-5-oxo-7,8,8a,9-tetrahydro-6H-anthracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;molecular hydrogen;hydrate
SMILESCOC(=O)C(CO)NC(=O)c1cccc(-c2ccc(O)c3c2CC2CC(C(CO)N(C)C)C(C(=O)CC(N)=O)C(=O)C2=C3O)c1.O.[H][H].[H][H]
InChIInChI=1S/C32H37N3O10.H2O.2H2/c1-35(2)22(14-37)20-11-17-10-19-18(15-5-4-6-16(9-15)31(43)34-21(13-36)32(44)45-3)7-8-23(38)27(19)29(41)26(17)30(42)28(20)24(39)12-25(33)40;;;/h4-9,17,20-22,28,36-38,41H,10-14H2,1-3H3,(H2,33,40)(H,34,43);1H2;2*1H
InChIKeyZTEDJWUETFFZCO-UHFFFAOYSA-N
XLogP0.00
TPSA248.29 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500645.71
LogP ≤ 50.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-[[3-[6-(3-amino-3-oxopropanoyl)-7-[1-(dimethylamino)-2-hydroxyethyl]-4,10-dihydroxy-5-oxo-7,8,8a,9-tetrahydro-6H-anthracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;molecular hydrogen;hydrate 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 methyl 2-[[3-[6-(3-amino-3-oxopropanoyl)-7-[1-(dimethylamino)-2-hydroxyethyl]-4,10-dihydroxy-5-oxo-7,8,8a,9-tetrahydro-6H-anthracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;molecular hydrogen;hydrate?
The IUPAC name of methyl 2-[[3-[6-(3-amino-3-oxopropanoyl)-7-[1-(dimethylamino)-2-hydroxyethyl]-4,10-dihydroxy-5-oxo-7,8,8a,9-tetrahydro-6H-anthracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;molecular hydrogen;hydrate (CID 162010975) is methyl 2-[[3-[6-(3-amino-3-oxopropanoyl)-7-[1-(dimethylamino)-2-hydroxyethyl]-4,10-dihydroxy-5-oxo-7,8,8a,9-tetrahydro-6H-anthracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;molecular hydrogen;hydrate.
What is the SMILES notation for methyl 2-[[3-[6-(3-amino-3-oxopropanoyl)-7-[1-(dimethylamino)-2-hydroxyethyl]-4,10-dihydroxy-5-oxo-7,8,8a,9-tetrahydro-6H-anthracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;molecular hydrogen;hydrate?
The canonical SMILES for methyl 2-[[3-[6-(3-amino-3-oxopropanoyl)-7-[1-(dimethylamino)-2-hydroxyethyl]-4,10-dihydroxy-5-oxo-7,8,8a,9-tetrahydro-6H-anthracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;molecular hydrogen;hydrate is COC(=O)C(CO)NC(=O)c1cccc(-c2ccc(O)c3c2CC2CC(C(CO)N(C)C)C(C(=O)CC(N)=O)C(=O)C2=C3O)c1.O.[H][H].[H][H].
What is the InChIKey of methyl 2-[[3-[6-(3-amino-3-oxopropanoyl)-7-[1-(dimethylamino)-2-hydroxyethyl]-4,10-dihydroxy-5-oxo-7,8,8a,9-tetrahydro-6H-anthracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;molecular hydrogen;hydrate?
The InChIKey is ZTEDJWUETFFZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O10.H2O.2H2/c1-35(2)22(14-37)20-11-17-10-19-18(15-5-4-6-16(9-15)31(43)34-21(13-36)32(44)45-3)7-8-23(38)27(19)29(41)26(17)30(42)28(20)24(39)12-25(33)40;;;/h4-9,17,20-22,28,36-38,41H,10-14H2,1-3H3,(H2,33,40)(H,34,43);1H2;2*1H.
What are the key properties of methyl 2-[[3-[6-(3-amino-3-oxopropanoyl)-7-[1-(dimethylamino)-2-hydroxyethyl]-4,10-dihydroxy-5-oxo-7,8,8a,9-tetrahydro-6H-anthracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;molecular hydrogen;hydrate?
methyl 2-[[3-[6-(3-amino-3-oxopropanoyl)-7-[1-(dimethylamino)-2-hydroxyethyl]-4,10-dihydroxy-5-oxo-7,8,8a,9-tetrahydro-6H-anthracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;molecular hydrogen;hydrate has a molecular weight of 645.71 g/mol, XLogP of 0.00, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[6-(3-amino-3-oxopropanoyl)-7-[1-(dimethylamino)-2-hydroxyethyl]-4,10-dihydroxy-5-oxo-7,8,8a,9-tetrahydro-6H-anthracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;molecular hydrogen;hydrate is sourced from PubChem (CID 162010975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).