(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

C25H29NO8 — CID 90760874

IUPAC(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
SMILESCCCC(C)(C)NC(=O)C1C(=O)C[C@@H]2[C@@H](O)[C@@H]3Cc4cccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C25H29NO8/c1-4-8-24(2,3)26-23(33)18-15(28)10-13-19(29)12-9-11-6-5-7-14(27)16(11)20(30)17(12)21(31)25(13,34)22(18)32/h5-7,12-13,17-19,27,29,34H,4,8-10H2,1-3H3,(H,26,33)/t12-,13-,17?,18?,19+,25+/m1/s1
InChIKeyAXLZDBAZRJZJKN-CDHGCCABSA-N
MW471.51 g/mol
LogP0.51
Rot. Bonds4

About (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

(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 (PubChem CID 90760874) has the molecular formula C25H29NO8 and a molecular weight of 471.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90760874
Molecular FormulaC25H29NO8
Molecular Weight471.51 g/mol
Exact Mass471.19
IUPAC Name(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
SMILESCCCC(C)(C)NC(=O)C1C(=O)C[C@@H]2[C@@H](O)[C@@H]3Cc4cccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C25H29NO8/c1-4-8-24(2,3)26-23(33)18-15(28)10-13-19(29)12-9-11-6-5-7-14(27)16(11)20(30)17(12)21(31)25(13,34)22(18)32/h5-7,12-13,17-19,27,29,34H,4,8-10H2,1-3H3,(H,26,33)/t12-,13-,17?,18?,19+,25+/m1/s1
InChIKeyAXLZDBAZRJZJKN-CDHGCCABSA-N
XLogP0.51
TPSA158.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4aR,5S,5aR,12aS)-9-bromo-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91128652
(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,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
(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,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
6-[(4-tert-butylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91348034
(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
(4S,4aS,5aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 172873965
(4aR,5S,5aR,12aS)-5,10,12a-trihydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91059567
(6Z)-6-benzylidene-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 123747784
(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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC(C)(C)NC(=O)C1C(=O)C[C@@H]2[C@@H](O)[C@@H]3Cc4cccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.
What is the InChIKey of (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?
The InChIKey is AXLZDBAZRJZJKN-CDHGCCABSA-N. The full InChI is InChI=1S/C25H29NO8/c1-4-8-24(2,3)26-23(33)18-15(28)10-13-19(29)12-9-11-6-5-7-14(27)16(11)20(30)17(12)21(31)25(13,34)22(18)32/h5-7,12-13,17-19,27,29,34H,4,8-10H2,1-3H3,(H,26,33)/t12-,13-,17?,18?,19+,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 471.51 g/mol, XLogP of 0.51, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90760874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).