(4aR,12aS)-4,4a,6,7-tetrahydroxy-3-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;formamide

C20H21NO7 — CID 145466837

IUPAC(4aR,12aS)-4,4a,6,7-tetrahydroxy-3-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;formamide
SMILESCC1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4CC3C[C@H]2CC1=O.NC=O
InChIInChI=1S/C19H18O6.CH3NO/c1-8-13(21)7-11-6-10-5-9-3-2-4-12(20)14(9)16(22)15(10)18(24)19(11,25)17(8)23;2-1-3/h2-4,10-11,20,22-23,25H,5-7H2,1H3;1H,(H2,2,3)/t10?,11-,19+;/m0./s1
InChIKeyNMLMCQCVASTJFN-BZZPMTHJSA-N
MW387.39 g/mol
LogP1.06
Rot. Bonds

About (4aR,12aS)-4,4a,6,7-tetrahydroxy-3-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;formamide

(4aR,12aS)-4,4a,6,7-tetrahydroxy-3-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;formamide (PubChem CID 145466837) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is (4aR,12aS)-4,4a,6,7-tetrahydroxy-3-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;formamide.

Molecular Properties

Compound Name(4aR,12aS)-4,4a,6,7-tetrahydroxy-3-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;formamide
PubChem CID145466837
Molecular FormulaC20H21NO7
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Name(4aR,12aS)-4,4a,6,7-tetrahydroxy-3-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;formamide
SMILESCC1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4CC3C[C@H]2CC1=O.NC=O
InChIInChI=1S/C19H18O6.CH3NO/c1-8-13(21)7-11-6-10-5-9-3-2-4-12(20)14(9)16(22)15(10)18(24)19(11,25)17(8)23;2-1-3/h2-4,10-11,20,22-23,25H,5-7H2,1H3;1H,(H2,2,3)/t10?,11-,19+;/m0./s1
InChIKeyNMLMCQCVASTJFN-BZZPMTHJSA-N
XLogP1.06
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 58437175
CID 58437175
2-(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione
CID 122505247
(4aS,5aR,12aR)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229224
ethyl 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 58647918
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
1,11,12a-trihydroxy-3,12-dioxo-10-propoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722301
(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,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,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
(4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-8-(methylamino)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 138509366
(4R,4aS,5aR,12aR)-4-[bis(trideuteriomethyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 57347509
(4S,4aS,5aR,12aR)-4-[bis(trideuteriomethyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 71752153

Frequently Asked Questions

What is the IUPAC name of (4aR,12aS)-4,4a,6,7-tetrahydroxy-3-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;formamide?
The IUPAC name of (4aR,12aS)-4,4a,6,7-tetrahydroxy-3-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;formamide (CID 145466837) is (4aR,12aS)-4,4a,6,7-tetrahydroxy-3-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;formamide.
What is the SMILES notation for (4aR,12aS)-4,4a,6,7-tetrahydroxy-3-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;formamide?
The canonical SMILES for (4aR,12aS)-4,4a,6,7-tetrahydroxy-3-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;formamide is CC1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4CC3C[C@H]2CC1=O.NC=O.
What is the InChIKey of (4aR,12aS)-4,4a,6,7-tetrahydroxy-3-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;formamide?
The InChIKey is NMLMCQCVASTJFN-BZZPMTHJSA-N. The full InChI is InChI=1S/C19H18O6.CH3NO/c1-8-13(21)7-11-6-10-5-9-3-2-4-12(20)14(9)16(22)15(10)18(24)19(11,25)17(8)23;2-1-3/h2-4,10-11,20,22-23,25H,5-7H2,1H3;1H,(H2,2,3)/t10?,11-,19+;/m0./s1.
What are the key properties of (4aR,12aS)-4,4a,6,7-tetrahydroxy-3-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;formamide?
(4aR,12aS)-4,4a,6,7-tetrahydroxy-3-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;formamide has a molecular weight of 387.39 g/mol, XLogP of 1.06, 0 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,12aS)-4,4a,6,7-tetrahydroxy-3-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;formamide is sourced from PubChem (CID 145466837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).