(4aS,5aS,6S,12aS)-7-acetamido-8-chloro-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

C22H21ClN2O9 — CID 10217681

IUPAC(4aS,5aS,6S,12aS)-7-acetamido-8-chloro-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(=O)Nc1c(Cl)cc(O)c2c1[C@@](C)(O)[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C22H21ClN2O9/c1-6(26)25-16-9(23)5-11(28)13-15(16)21(2,33)8-3-7-4-10(27)14(20(24)32)19(31)22(7,34)18(30)12(8)17(13)29/h5,7-8,12,14,28,33-34H,3-4H2,1-2H3,(H2,24,32)(H,25,26)/t7-,8-,12?,14?,21-,22-/m0/s1
InChIKeyVNFQAOJVCUNEIV-CCMQTXKTSA-N
MW492.87 g/mol
LogP-0.40
Rot. Bonds2

About (4aS,5aS,6S,12aS)-7-acetamido-8-chloro-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aS,6S,12aS)-7-acetamido-8-chloro-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 10217681) has the molecular formula C22H21ClN2O9 and a molecular weight of 492.87 g/mol. Its IUPAC name is (4aS,5aS,6S,12aS)-7-acetamido-8-chloro-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aS,6S,12aS)-7-acetamido-8-chloro-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID10217681
Molecular FormulaC22H21ClN2O9
Molecular Weight492.87 g/mol
Exact Mass492.09
IUPAC Name(4aS,5aS,6S,12aS)-7-acetamido-8-chloro-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(=O)Nc1c(Cl)cc(O)c2c1[C@@](C)(O)[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C22H21ClN2O9/c1-6(26)25-16-9(23)5-11(28)13-15(16)21(2,33)8-3-7-4-10(27)14(20(24)32)19(31)22(7,34)18(30)12(8)17(13)29/h5,7-8,12,14,28,33-34H,3-4H2,1-2H3,(H2,24,32)(H,25,26)/t7-,8-,12?,14?,21-,22-/m0/s1
InChIKeyVNFQAOJVCUNEIV-CCMQTXKTSA-N
XLogP-0.40
TPSA201.16 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.87
LogP ≤ 5-0.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4aS,5aS,6S,12aS)-7-(diethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 10310854
(4aS,5aR,6R,12aS)-7-amino-8-chloro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10194864
(4aS,5aS,6R,12aS)-9-amino-8-chloro-6,10,12a-trihydroxy-6-methyl-7-nitro-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 10128222
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90970283
(4aS,5aR,12aS)-9-tert-butyl-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91550677
10,12a-dihydroxy-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123929339
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-3-oxobut-1-enyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123352235
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(3-oxobut-1-enyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91175086
(6R,12aS)-7-amino-8-chloro-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide
CID 54750969
(4aS,5aR,12aS)-9-[(cyclopentylamino)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90691390
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(3-methylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90733045
S-ethyl N-[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamothioate
CID 91295705

Frequently Asked Questions

What is the IUPAC name of (4aS,5aS,6S,12aS)-7-acetamido-8-chloro-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aS,6S,12aS)-7-acetamido-8-chloro-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (CID 10217681) is (4aS,5aS,6S,12aS)-7-acetamido-8-chloro-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aS,6S,12aS)-7-acetamido-8-chloro-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aS,6S,12aS)-7-acetamido-8-chloro-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is CC(=O)Nc1c(Cl)cc(O)c2c1[C@@](C)(O)[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4aS,5aS,6S,12aS)-7-acetamido-8-chloro-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is VNFQAOJVCUNEIV-CCMQTXKTSA-N. The full InChI is InChI=1S/C22H21ClN2O9/c1-6(26)25-16-9(23)5-11(28)13-15(16)21(2,33)8-3-7-4-10(27)14(20(24)32)19(31)22(7,34)18(30)12(8)17(13)29/h5,7-8,12,14,28,33-34H,3-4H2,1-2H3,(H2,24,32)(H,25,26)/t7-,8-,12?,14?,21-,22-/m0/s1.
What are the key properties of (4aS,5aS,6S,12aS)-7-acetamido-8-chloro-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aS,6S,12aS)-7-acetamido-8-chloro-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 492.87 g/mol, XLogP of -0.40, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aS,6S,12aS)-7-acetamido-8-chloro-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 10217681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).