[(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

C29H35NO9 — CID 91461798

IUPAC[(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
SMILESCCC(=O)O[C@H]1[C@H]2C(C(=O)c3c(O)cccc3[C@@H]2CCCCC(C)C)C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)C[C@H]12
InChIInChI=1S/C29H35NO9/c1-4-19(33)39-25-16-12-18(32)22(28(30)37)26(35)29(16,38)27(36)23-21(25)15(9-6-5-8-13(2)3)14-10-7-11-17(31)20(14)24(23)34/h7,10-11,13,15-16,21-23,25,31,38H,4-6,8-9,12H2,1-3H3,(H2,30,37)/t15-,16+,21+,22?,23?,25+,29+/m0/s1
InChIKeyXYEGGRCYFMQHFU-UDBJKANZSA-N
MW541.60 g/mol
LogP2.02
Rot. Bonds8

About [(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

[(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 (PubChem CID 91461798) has the molecular formula C29H35NO9 and a molecular weight of 541.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91461798
Molecular FormulaC29H35NO9
Molecular Weight541.60 g/mol
Exact Mass541.23
IUPAC Name[(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
SMILESCCC(=O)O[C@H]1[C@H]2C(C(=O)c3c(O)cccc3[C@@H]2CCCCC(C)C)C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)C[C@H]12
InChIInChI=1S/C29H35NO9/c1-4-19(33)39-25-16-12-18(32)22(28(30)37)26(35)29(16,38)27(36)23-21(25)15(9-6-5-8-13(2)3)14-10-7-11-17(31)20(14)24(23)34/h7,10-11,13,15-16,21-23,25,31,38H,4-6,8-9,12H2,1-3H3,(H2,30,37)/t15-,16+,21+,22?,23?,25+,29+/m0/s1
InChIKeyXYEGGRCYFMQHFU-UDBJKANZSA-N
XLogP2.02
TPSA178.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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] 3-methylbutanoate
CID 90875487
[(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,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
[(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
[(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
[(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
(6Z)-6-[(4-ethoxyphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 123471713
(4aS,5R,5aR,12aR)-5,10,12a-trihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91136567
(4aR,5S,5aS,12aS)-5-formyl-10,12a-dihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91016813
(4aR,5S,5aR,6R,12aS)-9-tert-butyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90905677
[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
[(4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 2-(4-aminophenyl)acetate
CID 90734685

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(=O)O[C@H]1[C@H]2C(C(=O)c3c(O)cccc3[C@@H]2CCCCC(C)C)C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)C[C@H]12.
What is the InChIKey of [(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?
The InChIKey is XYEGGRCYFMQHFU-UDBJKANZSA-N. The full InChI is InChI=1S/C29H35NO9/c1-4-19(33)39-25-16-12-18(32)22(28(30)37)26(35)29(16,38)27(36)23-21(25)15(9-6-5-8-13(2)3)14-10-7-11-17(31)20(14)24(23)34/h7,10-11,13,15-16,21-23,25,31,38H,4-6,8-9,12H2,1-3H3,(H2,30,37)/t15-,16+,21+,22?,23?,25+,29+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 541.60 g/mol, XLogP of 2.02, 8 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)-2-carbamoyl-10,12a-dihydroxy-6-(5-methylhexyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate is sourced from PubChem (CID 91461798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).