[2-(3-cyclohexylpropanoyl)-6-(2-cyclopentylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate

C37H46O9 — CID 23580000

IUPAC[2-(3-cyclohexylpropanoyl)-6-(2-cyclopentylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
SMILESCCC(=O)OC1C2C(=C(O)c3c(O)cccc3C2CCC2CCCC2)C(=O)C2(O)C(O)=C(C(=O)CCC3CCCCC3)C(=O)CC12
InChIInChI=1S/C37H46O9/c1-2-28(41)46-34-24-19-27(40)31(26(39)18-16-21-9-4-3-5-10-21)35(43)37(24,45)36(44)32-30(34)23(17-15-20-11-6-7-12-20)22-13-8-14-25(38)29(22)33(32)42/h8,13-14,20-21,23-24,30,34,38,42-43,45H,2-7,9-12,15-19H2,1H3
InChIKeyJXDUIUNGWGZYFX-UHFFFAOYSA-N
MW634.77 g/mol
LogP6.31
Rot. Bonds9

About [2-(3-cyclohexylpropanoyl)-6-(2-cyclopentylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate

[2-(3-cyclohexylpropanoyl)-6-(2-cyclopentylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate (PubChem CID 23580000) has the molecular formula C37H46O9 and a molecular weight of 634.77 g/mol. Its IUPAC name is [2-(3-cyclohexylpropanoyl)-6-(2-cyclopentylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate.

Molecular Properties

Compound Name[2-(3-cyclohexylpropanoyl)-6-(2-cyclopentylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
PubChem CID23580000
Molecular FormulaC37H46O9
Molecular Weight634.77 g/mol
Exact Mass634.31
IUPAC Name[2-(3-cyclohexylpropanoyl)-6-(2-cyclopentylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
SMILESCCC(=O)OC1C2C(=C(O)c3c(O)cccc3C2CCC2CCCC2)C(=O)C2(O)C(O)=C(C(=O)CCC3CCCCC3)C(=O)CC12
InChIInChI=1S/C37H46O9/c1-2-28(41)46-34-24-19-27(40)31(26(39)18-16-21-9-4-3-5-10-21)35(43)37(24,45)36(44)32-30(34)23(17-15-20-11-6-7-12-20)22-13-8-14-25(38)29(22)33(32)42/h8,13-14,20-21,23-24,30,34,38,42-43,45H,2-7,9-12,15-19H2,1H3
InChIKeyJXDUIUNGWGZYFX-UHFFFAOYSA-N
XLogP6.31
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.77
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-(3-cyclohexylpropanoyl)-6-(2-cyclopentylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate with MolForge

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Related Compounds

[(4aR,5S,5aR,6R,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-2-(3-pyrrolidin-1-ylpropanoyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 58648295
[(4aR,5S,5aR,6R,12aS)-2-(3-cyclohexylpropanoyl)-6-(2-cyclopentylethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate
CID 91297888
(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
(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
(4aR,11R,11aR,12S,12aR)-3-[2-(1-ethylcyclohexyl)acetyl]-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 153105385
6-[2-(dimethylamino)ethylsulfanylmethyl]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722424
6-[[[(4R,4aR,5S,5aR,6R,12aR)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-5-propanoyloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]amino]methylamino]-2-aminohexanoic acid
CID 137476108
[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
[(4S,6R,12aR)-2-carbamoyl-4-ethyl-3,10,11,12a-tetrahydroxy-6-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] propanoate
CID 71016668
[(4S,4aR,5S,5aR,6R,12aR)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 69473613
(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
[(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-2-carbamoyl-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 54741288

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyclohexylpropanoyl)-6-(2-cyclopentylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate?
The IUPAC name of [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) is [2-(3-cyclohexylpropanoyl)-6-(2-cyclopentylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate.
What is the SMILES notation for [2-(3-cyclohexylpropanoyl)-6-(2-cyclopentylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate?
The canonical SMILES for [2-(3-cyclohexylpropanoyl)-6-(2-cyclopentylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate is CCC(=O)OC1C2C(=C(O)c3c(O)cccc3C2CCC2CCCC2)C(=O)C2(O)C(O)=C(C(=O)CCC3CCCCC3)C(=O)CC12.
What is the InChIKey of [2-(3-cyclohexylpropanoyl)-6-(2-cyclopentylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate?
The InChIKey is JXDUIUNGWGZYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46O9/c1-2-28(41)46-34-24-19-27(40)31(26(39)18-16-21-9-4-3-5-10-21)35(43)37(24,45)36(44)32-30(34)23(17-15-20-11-6-7-12-20)22-13-8-14-25(38)29(22)33(32)42/h8,13-14,20-21,23-24,30,34,38,42-43,45H,2-7,9-12,15-19H2,1H3.
What are the key properties of [2-(3-cyclohexylpropanoyl)-6-(2-cyclopentylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate?
[2-(3-cyclohexylpropanoyl)-6-(2-cyclopentylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate has a molecular weight of 634.77 g/mol, XLogP of 6.31, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyclohexylpropanoyl)-6-(2-cyclopentylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate is sourced from PubChem (CID 23580000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).