[(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

C33H41NO9 — CID 90889752

IUPAC[(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
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)NCC3CCCC3)C(=O)C[C@H]12
InChIInChI=1S/C33H41NO9/c1-6-21(36)43-28-19-13-20(35)24(31(41)34-14-16-9-7-8-10-16)29(39)33(19,42)30(40)25-22(28)15(2)17-11-12-18(32(3,4)5)26(37)23(17)27(25)38/h11-12,15-16,19,22,24-25,28,37,42H,6-10,13-14H2,1-5H3,(H,34,41)/t15-,19+,22+,24?,25?,28+,33+/m0/s1
InChIKeyPOENVJZAZDXLHX-CLARGHEASA-N
MW595.69 g/mol
LogP2.94
Rot. Bonds5

About [(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

[(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 (PubChem CID 90889752) has the molecular formula C33H41NO9 and a molecular weight of 595.69 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90889752
Molecular FormulaC33H41NO9
Molecular Weight595.69 g/mol
Exact Mass595.28
IUPAC Name[(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
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)NCC3CCCC3)C(=O)C[C@H]12
InChIInChI=1S/C33H41NO9/c1-6-21(36)43-28-19-13-20(35)24(31(41)34-14-16-9-7-8-10-16)29(39)33(19,42)30(40)25-22(28)15(2)17-11-12-18(32(3,4)5)26(37)23(17)27(25)38/h11-12,15-16,19,22,24-25,28,37,42H,6-10,13-14H2,1-5H3,(H,34,41)/t15-,19+,22+,24?,25?,28+,33+/m0/s1
InChIKeyPOENVJZAZDXLHX-CLARGHEASA-N
XLogP2.94
TPSA164.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.69
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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
[(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,6R,12aS)-9-tert-butyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-5-(2-oxopropyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxylic acid
CID 91579241
[(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
[(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-amino-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10364576
[(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)-2-carbamoyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate
CID 90725056
(6aS,10aR,11S,11aR,12R)-3-tert-butyl-8-carbamoyl-4,6a,11-trihydroxy-12-methyl-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylic acid
CID 91150278
[2-carbamoyl-4-(dimethylamino)-9-(ethenylideneamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate
CID 123306928
(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-9-[(4-methylphenyl)sulfonylcarbamoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90911239
(4aR,5S,5aR,6R,12aS)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91316114

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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)NCC3CCCC3)C(=O)C[C@H]12.
What is the InChIKey of [(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?
The InChIKey is POENVJZAZDXLHX-CLARGHEASA-N. The full InChI is InChI=1S/C33H41NO9/c1-6-21(36)43-28-19-13-20(35)24(31(41)34-14-16-9-7-8-10-16)29(39)33(19,42)30(40)25-22(28)15(2)17-11-12-18(32(3,4)5)26(37)23(17)27(25)38/h11-12,15-16,19,22,24-25,28,37,42H,6-10,13-14H2,1-5H3,(H,34,41)/t15-,19+,22+,24?,25?,28+,33+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 595.69 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90889752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).