methyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate

C23H29NO9 — CID 158063407

IUPACmethyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate
SMILESCOC(=O)CCc1ccc(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3C(=O)C1=C2O.O.[H][H].[H][H]
InChIInChI=1S/C23H23NO8.H2O.2H2/c1-32-15(27)5-3-9-2-4-13(25)18-12(9)7-10-6-11-8-14(26)19(23(24)31)22(30)17(11)20(28)16(10)21(18)29;;;/h2,4,10-11,17,25,29-30H,3,5-8H2,1H3,(H2,24,31);1H2;2*1H
InChIKeyKBLYJESNOKOIEL-UHFFFAOYSA-N
MW463.48 g/mol
LogP1.08
Rot. Bonds4

About methyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate

methyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate (PubChem CID 158063407) has the molecular formula C23H29NO9 and a molecular weight of 463.48 g/mol. Its IUPAC name is methyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate.

Molecular Properties

Compound Namemethyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate
PubChem CID158063407
Molecular FormulaC23H29NO9
Molecular Weight463.48 g/mol
Exact Mass463.18
IUPAC Namemethyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate
SMILESCOC(=O)CCc1ccc(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3C(=O)C1=C2O.O.[H][H].[H][H]
InChIInChI=1S/C23H23NO8.H2O.2H2/c1-32-15(27)5-3-9-2-4-13(25)18-12(9)7-10-6-11-8-14(26)19(23(24)31)22(30)17(11)20(28)16(10)21(18)29;;;/h2,4,10-11,17,25,29-30H,3,5-8H2,1H3,(H2,24,31);1H2;2*1H
InChIKeyKBLYJESNOKOIEL-UHFFFAOYSA-N
XLogP1.08
TPSA195.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate with MolForge

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Related Compounds

(4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 163555865
1,10,11-trihydroxy-7-[(2-methylbutylamino)methyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118082225
1,10,11-trihydroxy-7-[(E)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 136949856
7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118082266
1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 162544181
1,10,11-trihydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 67557598
(4aS,5aR)-7-(5-ethenyl-2-methylphenyl)-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118952002
1,10,11-trihydroxy-7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 136949837
9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid
CID 166899144
(6R)-1,10,11-trihydroxy-6-methyl-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 146657226
1,10,11-trihydroxy-3,12-dioxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70801795
(4aS,5aR,12aR)-2-acetyl-10,11-dihydroxy-3-methyl-7-pentyl-4,4a,5,5a,6,12a-hexahydrotetracene-1,12-dione
CID 122680531

Frequently Asked Questions

What is the IUPAC name of methyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate?
The IUPAC name of methyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate (CID 158063407) is methyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate.
What is the SMILES notation for methyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate?
The canonical SMILES for methyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate is COC(=O)CCc1ccc(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3C(=O)C1=C2O.O.[H][H].[H][H].
What is the InChIKey of methyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate?
The InChIKey is KBLYJESNOKOIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO8.H2O.2H2/c1-32-15(27)5-3-9-2-4-13(25)18-12(9)7-10-6-11-8-14(26)19(23(24)31)22(30)17(11)20(28)16(10)21(18)29;;;/h2,4,10-11,17,25,29-30H,3,5-8H2,1H3,(H2,24,31);1H2;2*1H.
What are the key properties of methyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate?
methyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate has a molecular weight of 463.48 g/mol, XLogP of 1.08, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate is sourced from PubChem (CID 158063407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).