(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-9-(methoxymethyl)-1,12-dioxo-7-pyridin-2-yl-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C26H26N2O8 — CID 137301268

IUPAC(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-9-(methoxymethyl)-1,12-dioxo-7-pyridin-2-yl-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESCOCc1cc(-c2ccccn2)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(O)C[C@@H]3C[C@@H]1C2
InChIInChI=1S/C26H26N2O8/c1-36-10-12-8-14(16-4-2-3-5-28-16)15-7-11-6-13-9-17(29)20(25(27)34)24(33)26(13,35)23(32)18(11)22(31)19(15)21(12)30/h2-5,8,11,13,17,20,29-31,35H,6-7,9-10H2,1H3,(H2,27,34)/t11-,13+,17?,20?,26+/m1/s1
InChIKeyVXHSHVMLMCNSFW-LSKDZNFXSA-N
MW494.50 g/mol
LogP0.80
Rot. Bonds4

About (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-9-(methoxymethyl)-1,12-dioxo-7-pyridin-2-yl-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-9-(methoxymethyl)-1,12-dioxo-7-pyridin-2-yl-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 137301268) has the molecular formula C26H26N2O8 and a molecular weight of 494.50 g/mol. Its IUPAC name is (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-9-(methoxymethyl)-1,12-dioxo-7-pyridin-2-yl-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-9-(methoxymethyl)-1,12-dioxo-7-pyridin-2-yl-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
PubChem CID137301268
Molecular FormulaC26H26N2O8
Molecular Weight494.50 g/mol
Exact Mass494.17
IUPAC Name(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-9-(methoxymethyl)-1,12-dioxo-7-pyridin-2-yl-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESCOCc1cc(-c2ccccn2)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(O)C[C@@H]3C[C@@H]1C2
InChIInChI=1S/C26H26N2O8/c1-36-10-12-8-14(16-4-2-3-5-28-16)15-7-11-6-13-9-17(29)20(25(27)34)24(33)26(13,35)23(32)18(11)22(31)19(15)21(12)30/h2-5,8,11,13,17,20,29-31,35H,6-7,9-10H2,1H3,(H2,27,34)/t11-,13+,17?,20?,26+/m1/s1
InChIKeyVXHSHVMLMCNSFW-LSKDZNFXSA-N
XLogP0.80
TPSA180.27 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-9-(methoxymethyl)-1,12-dioxo-7-pyridin-2-yl-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-[(2-methylpropylamino)methyl]-3,12-dioxo-7-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 135974528
(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184947
7-(aminomethyl)-3,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184777
(4aS,5aR,12aR)-9-(acetamidomethyl)-7-ethyl-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184442
(4aS,5aR,12aS)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 136624474
(4aS,5aR,12aR)-9-(anilinomethyl)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184845
(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7,9-bis(prop-1-ynyl)-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184869
(4aS,5aR,12aR)-7-(3-acetylphenyl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184943
(4aS,5aR,12aR)-9-amino-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184295
9-(cyclohexylsulfanylmethyl)-3,10,11,12a-tetrahydroxy-7-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184949
(4aS,5aR,12aR)-7-(2-aminopyrimidin-5-yl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134185006
ethyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracene-2-carboxylate
CID 166899155

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-9-(methoxymethyl)-1,12-dioxo-7-pyridin-2-yl-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-9-(methoxymethyl)-1,12-dioxo-7-pyridin-2-yl-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 137301268) is (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-9-(methoxymethyl)-1,12-dioxo-7-pyridin-2-yl-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-9-(methoxymethyl)-1,12-dioxo-7-pyridin-2-yl-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-9-(methoxymethyl)-1,12-dioxo-7-pyridin-2-yl-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is COCc1cc(-c2ccccn2)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(O)C[C@@H]3C[C@@H]1C2.
What is the InChIKey of (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-9-(methoxymethyl)-1,12-dioxo-7-pyridin-2-yl-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is VXHSHVMLMCNSFW-LSKDZNFXSA-N. The full InChI is InChI=1S/C26H26N2O8/c1-36-10-12-8-14(16-4-2-3-5-28-16)15-7-11-6-13-9-17(29)20(25(27)34)24(33)26(13,35)23(32)18(11)22(31)19(15)21(12)30/h2-5,8,11,13,17,20,29-31,35H,6-7,9-10H2,1H3,(H2,27,34)/t11-,13+,17?,20?,26+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-9-(methoxymethyl)-1,12-dioxo-7-pyridin-2-yl-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-9-(methoxymethyl)-1,12-dioxo-7-pyridin-2-yl-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 494.50 g/mol, XLogP of 0.80, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-9-(methoxymethyl)-1,12-dioxo-7-pyridin-2-yl-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 137301268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).