(4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

C27H21NO10 — CID 91308345

IUPAC(4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2[C@@H](O)[C@@H]3C(=Cc4ccc5c(c4)OCO5)c4cccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C27H21NO10/c28-26(35)20-15(30)8-13-22(31)19-12(6-10-4-5-16-17(7-10)38-9-37-16)11-2-1-3-14(29)18(11)23(32)21(19)25(34)27(13,36)24(20)33/h1-7,13,19-22,29,31,36H,8-9H2,(H2,28,35)/t13-,19-,20?,21?,22-,27-/m1/s1
InChIKeyOLRABGBUPFSMDJ-RNGDTJKRSA-N
MW519.46 g/mol
LogP0.02
Rot. Bonds2

About (4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 91308345) has the molecular formula C27H21NO10 and a molecular weight of 519.46 g/mol. Its IUPAC name is (4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID91308345
Molecular FormulaC27H21NO10
Molecular Weight519.46 g/mol
Exact Mass519.12
IUPAC Name(4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2[C@@H](O)[C@@H]3C(=Cc4ccc5c(c4)OCO5)c4cccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C27H21NO10/c28-26(35)20-15(30)8-13-22(31)19-12(6-10-4-5-16-17(7-10)38-9-37-16)11-2-1-3-14(29)18(11)23(32)21(19)25(34)27(13,36)24(20)33/h1-7,13,19-22,29,31,36H,8-9H2,(H2,28,35)/t13-,19-,20?,21?,22-,27-/m1/s1
InChIKeyOLRABGBUPFSMDJ-RNGDTJKRSA-N
XLogP0.02
TPSA190.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.46
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4S,4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91515713
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
6-[(2,4-difluorophenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91474476
(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
(4S,4aR,5S,5aS,6Z,12aS)-4-(dimethylamino)-6-[(3-formylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 123586895
(4R,4aS,5R,5aR,6Z,12aR)-6-[(4-bromophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 123406936
6-[(4-acetylphenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91115409
(4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-6-[(3,5-dimethylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91560411
methyl 4-[[(5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-6,6a,7,11a-tetrahydro-5aH-tetracen-5-ylidene]methyl]benzoate
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(4R,4aS,5R,5aR,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91372977
(6Z)-2-acetyl-5,10,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3-methyl-4a,5,5a,11a-tetrahydro-4H-tetracene-1,11,12-trione
CID 123549363
[(4S,4aR,5S,5aS,6Z,12aS)-6-benzylidene-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracen-5-yl] propanoate
CID 123613307

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (CID 91308345) is (4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1C(=O)C[C@@H]2[C@@H](O)[C@@H]3C(=Cc4ccc5c(c4)OCO5)c4cccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.
What is the InChIKey of (4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is OLRABGBUPFSMDJ-RNGDTJKRSA-N. The full InChI is InChI=1S/C27H21NO10/c28-26(35)20-15(30)8-13-22(31)19-12(6-10-4-5-16-17(7-10)38-9-37-16)11-2-1-3-14(29)18(11)23(32)21(19)25(34)27(13,36)24(20)33/h1-7,13,19-22,29,31,36H,8-9H2,(H2,28,35)/t13-,19-,20?,21?,22-,27-/m1/s1.
What are the key properties of (4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
(4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 519.46 g/mol, XLogP of 0.02, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 91308345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).