[(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

C37H46O9 — CID 91297888

IUPAC[(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
SMILESCCC(=O)O[C@H]1[C@H]2C(C(=O)c3c(O)cccc3[C@@H]2CCC2CCCC2)C(=O)[C@]2(O)C(=O)C(C(=O)CCC3CCCCC3)C(=O)C[C@H]12
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/h8,13-14,20-21,23-24,30-32,34,38,45H,2-7,9-12,15-19H2,1H3/t23-,24+,30+,31?,32?,34+,37+/m0/s1
InChIKeyDBNSLZJACMPNFY-KXDNBNIBSA-N
MW634.77 g/mol
LogP5.21
Rot. Bonds9

About [(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

[(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 (PubChem CID 91297888) has the molecular formula C37H46O9 and a molecular weight of 634.77 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91297888
Molecular FormulaC37H46O9
Molecular Weight634.77 g/mol
Exact Mass634.31
IUPAC Name[(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
SMILESCCC(=O)O[C@H]1[C@H]2C(C(=O)c3c(O)cccc3[C@@H]2CCC2CCCC2)C(=O)[C@]2(O)C(=O)C(C(=O)CCC3CCCCC3)C(=O)C[C@H]12
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/h8,13-14,20-21,23-24,30-32,34,38,45H,2-7,9-12,15-19H2,1H3/t23-,24+,30+,31?,32?,34+,37+/m0/s1
InChIKeyDBNSLZJACMPNFY-KXDNBNIBSA-N
XLogP5.21
TPSA152.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.77
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-(5-methylhexyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate
CID 91461798
[(4aR,5S,5aR,6R,12aS)-9-tert-butyl-2-(cyclopentylmethylcarbamoyl)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate
CID 90889752
[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
[(4R,4aS,5R,5aR,6S,12aR)-2-(cyclopentylmethylcarbamoyl)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate
CID 90727927
(4aR,5S,5aR,6R,12aS)-9-tert-butyl-N-(cyclopentylmethyl)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-5-(2-oxobutyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91522868
[2-carbamoyl-6-(cyclopentyloxymethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] cyclohexanecarboxylate
CID 123184900
[(4R,4aS,5R,5aS,6S,12aR)-9-tert-butyl-2-(cyclopentylmethylcarbamoyl)-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate
CID 90697549
[(4aR,5S,5aR,12aS)-2-carbamoyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 2-(4-aminophenyl)acetate
CID 91046725
6-(2-cyclopentyl-2-oxoethyl)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123173061
(4aR,5S,5aR,12aS)-5,10,12a-trihydroxy-N-(2-methylpentan-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90760874
(4aR,5R,5aR,12aS)-2-acetyl-5,6,10,12a-tetrahydroxy-6-(hydroxymethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-1,3,11,12-tetrone
CID 90990915
(4aR,5S,5aR,6R,12aS)-9-amino-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10364576

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(=O)O[C@H]1[C@H]2C(C(=O)c3c(O)cccc3[C@@H]2CCC2CCCC2)C(=O)[C@]2(O)C(=O)C(C(=O)CCC3CCCCC3)C(=O)C[C@H]12.
What is the InChIKey of [(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?
The InChIKey is DBNSLZJACMPNFY-KXDNBNIBSA-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/h8,13-14,20-21,23-24,30-32,34,38,45H,2-7,9-12,15-19H2,1H3/t23-,24+,30+,31?,32?,34+,37+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 634.77 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 91297888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).