(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

C20H18ClN3O10 — CID 10128222

IUPAC(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
SMILESC[C@]1(O)c2c(c(O)c(N)c(Cl)c2[N+](=O)[O-])C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3C[C@@H]21
InChIInChI=1S/C20H18ClN3O10/c1-19(31)5-2-4-3-6(25)8(18(23)30)17(29)20(4,32)16(28)7(5)14(26)9-10(19)13(24(33)34)11(21)12(22)15(9)27/h4-5,7-8,27,31-32H,2-3,22H2,1H3,(H2,23,30)/t4-,5-,7?,8?,19+,20-/m0/s1
InChIKeyPMVNAHBNYCPNAV-ASHZXLPKSA-N
MW495.83 g/mol
LogP-0.86
Rot. Bonds2

About (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

(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 (PubChem CID 10128222) has the molecular formula C20H18ClN3O10 and a molecular weight of 495.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10128222
Molecular FormulaC20H18ClN3O10
Molecular Weight495.83 g/mol
Exact Mass495.07
IUPAC Name(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
SMILESC[C@]1(O)c2c(c(O)c(N)c(Cl)c2[N+](=O)[O-])C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3C[C@@H]21
InChIInChI=1S/C20H18ClN3O10/c1-19(31)5-2-4-3-6(25)8(18(23)30)17(29)20(4,32)16(28)7(5)14(26)9-10(19)13(24(33)34)11(21)12(22)15(9)27/h4-5,7-8,27,31-32H,2-3,22H2,1H3,(H2,23,30)/t4-,5-,7?,8?,19+,20-/m0/s1
InChIKeyPMVNAHBNYCPNAV-ASHZXLPKSA-N
XLogP-0.86
TPSA241.22 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.83
LogP ≤ 5-0.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(4aR,5S,5aR,6R,12aS)-9-amino-8-chloro-5,10,12a-trihydroxy-6-methyl-7-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 24885825
(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
(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
(4R,4aS,5aR,6R,12aS)-9-amino-8-chloro-4,10,12a-trihydroxy-6-methyl-7-nitro-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 11755539
(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,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10173177
(4aS,5aR,12aS)-9-(aminomethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90714035
(4aS,5aR,12aS)-10,12a-dihydroxy-7-methyl-9-(methylsulfonylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123683794
(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
(4aS,5aR,12aS)-9-formyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91351701
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]1(O)c2c(c(O)c(N)c(Cl)c2[N+](=O)[O-])C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is PMVNAHBNYCPNAV-ASHZXLPKSA-N. The full InChI is InChI=1S/C20H18ClN3O10/c1-19(31)5-2-4-3-6(25)8(18(23)30)17(29)20(4,32)16(28)7(5)14(26)9-10(19)13(24(33)34)11(21)12(22)15(9)27/h4-5,7-8,27,31-32H,2-3,22H2,1H3,(H2,23,30)/t4-,5-,7?,8?,19+,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 495.83 g/mol, XLogP of -0.86, 2 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10128222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).