(4aR,5S,5aR,12aR)-6-(cyclopentyloxymethyl)-1,10,11,12a-tetrahydroxy-5-(methoxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H31NO9 — CID 140505892

IUPAC(4aR,5S,5aR,12aR)-6-(cyclopentyloxymethyl)-1,10,11,12a-tetrahydroxy-5-(methoxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCOC[C@@H]1[C@H]2CC(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C2=C(O)c3c(O)cccc3C(COC3CCCC3)[C@H]21
InChIInChI=1S/C27H31NO9/c1-36-10-15-16-9-18(30)21(26(28)34)24(32)27(16,35)25(33)22-19(15)14(11-37-12-5-2-3-6-12)13-7-4-8-17(29)20(13)23(22)31/h4,7-8,12,14-16,19,29,31-32,35H,2-3,5-6,9-11H2,1H3,(H2,28,34)/t14?,15-,16-,19+,27-/m1/s1
InChIKeyBJLZPIQGEWMHOE-GIKASJIWSA-N
MW513.54 g/mol
LogP1.80
Rot. Bonds6

About (4aR,5S,5aR,12aR)-6-(cyclopentyloxymethyl)-1,10,11,12a-tetrahydroxy-5-(methoxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5S,5aR,12aR)-6-(cyclopentyloxymethyl)-1,10,11,12a-tetrahydroxy-5-(methoxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 140505892) has the molecular formula C27H31NO9 and a molecular weight of 513.54 g/mol. Its IUPAC name is (4aR,5S,5aR,12aR)-6-(cyclopentyloxymethyl)-1,10,11,12a-tetrahydroxy-5-(methoxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,12aR)-6-(cyclopentyloxymethyl)-1,10,11,12a-tetrahydroxy-5-(methoxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID140505892
Molecular FormulaC27H31NO9
Molecular Weight513.54 g/mol
Exact Mass513.20
IUPAC Name(4aR,5S,5aR,12aR)-6-(cyclopentyloxymethyl)-1,10,11,12a-tetrahydroxy-5-(methoxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCOC[C@@H]1[C@H]2CC(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C2=C(O)c3c(O)cccc3C(COC3CCCC3)[C@H]21
InChIInChI=1S/C27H31NO9/c1-36-10-15-16-9-18(30)21(26(28)34)24(32)27(16,35)25(33)22-19(15)14(11-37-12-5-2-3-6-12)13-7-4-8-17(29)20(13)23(22)31/h4,7-8,12,14-16,19,29,31-32,35H,2-3,5-6,9-11H2,1H3,(H2,28,34)/t14?,15-,16-,19+,27-/m1/s1
InChIKeyBJLZPIQGEWMHOE-GIKASJIWSA-N
XLogP1.80
TPSA176.61 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(dimethylamino)ethylsulfanylmethyl]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722424
(2-carbamoyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl) 2-phenylacetate
CID 54698393
(3R,8R,9S,13S,21R)-11-cyclobutyl-3,4,18,20-tetrahydroxy-2,6-dioxo-10-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),4,11,14(19),15,17-hexaene-5-carboxamide
CID 134184781
[2-(3-cyclohexylpropanoyl)-6-(2-cyclopentylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 23580000
(4aR,5S,5aR,6R,12aR)-1,10,11-trihydroxy-5,12a-dimethoxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140506087
[(4aR,5S,5aR,12aR)-2-carbamoyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-phenylacetate
CID 140502825
(4aR,11R,11aR,12S,12aR)-3-acetyl-4,4a,6,7-tetrahydroxy-11-methyl-12-(2-oxobut-3-enyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 58648171
9-cyclopent-2-en-1-yl-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722823
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide
CID 54716054
(4aR,5S,5aR,6R,12aR)-7-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647816
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648130
[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-cyclopentylacetate
CID 54719044

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,12aR)-6-(cyclopentyloxymethyl)-1,10,11,12a-tetrahydroxy-5-(methoxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,12aR)-6-(cyclopentyloxymethyl)-1,10,11,12a-tetrahydroxy-5-(methoxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 140505892) is (4aR,5S,5aR,12aR)-6-(cyclopentyloxymethyl)-1,10,11,12a-tetrahydroxy-5-(methoxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,12aR)-6-(cyclopentyloxymethyl)-1,10,11,12a-tetrahydroxy-5-(methoxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,12aR)-6-(cyclopentyloxymethyl)-1,10,11,12a-tetrahydroxy-5-(methoxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is COC[C@@H]1[C@H]2CC(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C2=C(O)c3c(O)cccc3C(COC3CCCC3)[C@H]21.
What is the InChIKey of (4aR,5S,5aR,12aR)-6-(cyclopentyloxymethyl)-1,10,11,12a-tetrahydroxy-5-(methoxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is BJLZPIQGEWMHOE-GIKASJIWSA-N. The full InChI is InChI=1S/C27H31NO9/c1-36-10-15-16-9-18(30)21(26(28)34)24(32)27(16,35)25(33)22-19(15)14(11-37-12-5-2-3-6-12)13-7-4-8-17(29)20(13)23(22)31/h4,7-8,12,14-16,19,29,31-32,35H,2-3,5-6,9-11H2,1H3,(H2,28,34)/t14?,15-,16-,19+,27-/m1/s1.
What are the key properties of (4aR,5S,5aR,12aR)-6-(cyclopentyloxymethyl)-1,10,11,12a-tetrahydroxy-5-(methoxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aR,5S,5aR,12aR)-6-(cyclopentyloxymethyl)-1,10,11,12a-tetrahydroxy-5-(methoxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 513.54 g/mol, XLogP of 1.80, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,12aR)-6-(cyclopentyloxymethyl)-1,10,11,12a-tetrahydroxy-5-(methoxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140505892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).