(4R,4aR,5aR)-1,10,11,12-tetrahydroxy-4-(oxan-4-ylamino)-3-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C24H26N2O7 — CID 177229079

IUPAC(4R,4aR,5aR)-1,10,11,12-tetrahydroxy-4-(oxan-4-ylamino)-3-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)C2=C(O)C3=C(O)c4c(O)cccc4C[C@H]3C[C@H]2[C@@H](NC2CCOCC2)C1=O
InChIInChI=1S/C24H26N2O7/c25-24(32)18-22(30)17-13(19(23(18)31)26-12-4-6-33-7-5-12)9-11-8-10-2-1-3-14(27)15(10)20(28)16(11)21(17)29/h1-3,11-13,19,26-30H,4-9H2,(H2,25,32)/t11-,13+,19+/m0/s1
InChIKeyCPBRETXDMSQJBN-CENXUZMRSA-N
MW454.48 g/mol
LogP1.68
Rot. Bonds3

About (4R,4aR,5aR)-1,10,11,12-tetrahydroxy-4-(oxan-4-ylamino)-3-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aR,5aR)-1,10,11,12-tetrahydroxy-4-(oxan-4-ylamino)-3-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 177229079) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is (4R,4aR,5aR)-1,10,11,12-tetrahydroxy-4-(oxan-4-ylamino)-3-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aR,5aR)-1,10,11,12-tetrahydroxy-4-(oxan-4-ylamino)-3-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID177229079
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name(4R,4aR,5aR)-1,10,11,12-tetrahydroxy-4-(oxan-4-ylamino)-3-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)C2=C(O)C3=C(O)c4c(O)cccc4C[C@H]3C[C@H]2[C@@H](NC2CCOCC2)C1=O
InChIInChI=1S/C24H26N2O7/c25-24(32)18-22(30)17-13(19(23(18)31)26-12-4-6-33-7-5-12)9-11-8-10-2-1-3-14(27)15(10)20(28)16(11)21(17)29/h1-3,11-13,19,26-30H,4-9H2,(H2,25,32)/t11-,13+,19+/m0/s1
InChIKeyCPBRETXDMSQJBN-CENXUZMRSA-N
XLogP1.68
TPSA162.34 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 51.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-[(2,2,6,6-tetramethyloxan-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229114
4-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 152692557
methyl N-[(1R,4aR,11aR,12aS)-3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]carbamate
CID 177229324
7-cyclopropyl-4-(dimethylamino)-1,10,11,12-tetrahydroxy-3-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229466
(4R,4aS,5aR,12aR)-4-[[3-(bromomethyl)oxetan-3-yl]methylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229572
1,10,11,12a-tetrahydroxy-4-(oxan-4-ylamino)-3,12-dioxo-7-(2-oxopyrrolidin-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229639
(4R,4aS,5aR,12aR)-4-(4-acetylpiperazin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229333
methyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate
CID 122680341
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 54712662
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide chloride
CID 54719746
(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrate
CID 67036747
(4R,4aS,5aR,12aR)-4-[cyclobutyl(methyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229570

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aR)-1,10,11,12-tetrahydroxy-4-(oxan-4-ylamino)-3-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,4aR,5aR)-1,10,11,12-tetrahydroxy-4-(oxan-4-ylamino)-3-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 177229079) is (4R,4aR,5aR)-1,10,11,12-tetrahydroxy-4-(oxan-4-ylamino)-3-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4R,4aR,5aR)-1,10,11,12-tetrahydroxy-4-(oxan-4-ylamino)-3-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,4aR,5aR)-1,10,11,12-tetrahydroxy-4-(oxan-4-ylamino)-3-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)C2=C(O)C3=C(O)c4c(O)cccc4C[C@H]3C[C@H]2[C@@H](NC2CCOCC2)C1=O.
What is the InChIKey of (4R,4aR,5aR)-1,10,11,12-tetrahydroxy-4-(oxan-4-ylamino)-3-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is CPBRETXDMSQJBN-CENXUZMRSA-N. The full InChI is InChI=1S/C24H26N2O7/c25-24(32)18-22(30)17-13(19(23(18)31)26-12-4-6-33-7-5-12)9-11-8-10-2-1-3-14(27)15(10)20(28)16(11)21(17)29/h1-3,11-13,19,26-30H,4-9H2,(H2,25,32)/t11-,13+,19+/m0/s1.
What are the key properties of (4R,4aR,5aR)-1,10,11,12-tetrahydroxy-4-(oxan-4-ylamino)-3-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4R,4aR,5aR)-1,10,11,12-tetrahydroxy-4-(oxan-4-ylamino)-3-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 454.48 g/mol, XLogP of 1.68, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5aR)-1,10,11,12-tetrahydroxy-4-(oxan-4-ylamino)-3-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).