[(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

C33H41NO9 — CID 58648295

IUPAC[(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
SMILESCCC(=O)O[C@H]1[C@H]2C(=C(O)c3c(ccc(C(C)(C)C)c3O)[C@@H]2C)C(=O)[C@]2(O)C(O)=C(C(=O)CCN3CCCC3)C(=O)C[C@H]12
InChIInChI=1S/C33H41NO9/c1-6-22(37)43-29-19-15-21(36)25(20(35)11-14-34-12-7-8-13-34)30(40)33(19,42)31(41)26-23(29)16(2)17-9-10-18(32(3,4)5)27(38)24(17)28(26)39/h9-10,16,19,23,29,38-40,42H,6-8,11-15H2,1-5H3/t16-,19+,23+,29+,33+/m0/s1
InChIKeyCBMGWOGOAULAKV-ACWAZJPMSA-N
MW595.69 g/mol
LogP3.78
Rot. Bonds6

About [(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

[(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 (PubChem CID 58648295) has the molecular formula C33H41NO9 and a molecular weight of 595.69 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58648295
Molecular FormulaC33H41NO9
Molecular Weight595.69 g/mol
Exact Mass595.28
IUPAC Name[(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
SMILESCCC(=O)O[C@H]1[C@H]2C(=C(O)c3c(ccc(C(C)(C)C)c3O)[C@@H]2C)C(=O)[C@]2(O)C(O)=C(C(=O)CCN3CCCC3)C(=O)C[C@H]12
InChIInChI=1S/C33H41NO9/c1-6-22(37)43-29-19-15-21(36)25(20(35)11-14-34-12-7-8-13-34)30(40)33(19,42)31(41)26-23(29)16(2)17-9-10-18(32(3,4)5)27(38)24(17)28(26)39/h9-10,16,19,23,29,38-40,42H,6-8,11-15H2,1-5H3/t16-,19+,23+,29+,33+/m0/s1
InChIKeyCBMGWOGOAULAKV-ACWAZJPMSA-N
XLogP3.78
TPSA161.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.69
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[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)-2-carbamoyl-1,10,11,12a-tetrahydroxy-6-methyl-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 58627620
[4-(9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl)-4-methylpentyl] acetate
CID 54722393
[(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
(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
[(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 3-morpholin-4-ylpropanoate
CID 58632676
(4aR,5S,5aR,6R,12aR)-9-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691043
[(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-7-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 59978861
[(4R,4aS,5R,5aS,6S,12aS)-9-tert-butyl-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 58461288
[(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
(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
(4aR,5S,5aR,6S,12aR)-9-(hexadecanoylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54678044

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(=O)O[C@H]1[C@H]2C(=C(O)c3c(ccc(C(C)(C)C)c3O)[C@@H]2C)C(=O)[C@]2(O)C(O)=C(C(=O)CCN3CCCC3)C(=O)C[C@H]12.
What is the InChIKey of [(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?
The InChIKey is CBMGWOGOAULAKV-ACWAZJPMSA-N. The full InChI is InChI=1S/C33H41NO9/c1-6-22(37)43-29-19-15-21(36)25(20(35)11-14-34-12-7-8-13-34)30(40)33(19,42)31(41)26-23(29)16(2)17-9-10-18(32(3,4)5)27(38)24(17)28(26)39/h9-10,16,19,23,29,38-40,42H,6-8,11-15H2,1-5H3/t16-,19+,23+,29+,33+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 595.69 g/mol, XLogP of 3.78, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58648295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).