(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methanesulfonamido)-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

C24H29N3O9S — CID 91131244

IUPAC(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methanesulfonamido)-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(NS(C)(=O)=O)c4C[C@@]3(C)C[C@@]12C
InChIInChI=1S/C24H29N3O9S/c1-22-8-10-11(26-37(5,35)36)6-7-12(28)13(10)16(29)15(22)20(32)24(34)19(31)14(21(25)33)17(30)18(27(3)4)23(24,2)9-22/h6-7,14-15,18,26,28,34H,8-9H2,1-5H3,(H2,25,33)/t14?,15?,18-,22+,23+,24-/m1/s1
InChIKeyFWEYRBJYYZWDNG-CXPAYIQDSA-N
MW535.58 g/mol
LogP-0.98
Rot. Bonds4

About (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methanesulfonamido)-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methanesulfonamido)-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (PubChem CID 91131244) has the molecular formula C24H29N3O9S and a molecular weight of 535.58 g/mol. Its IUPAC name is (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methanesulfonamido)-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methanesulfonamido)-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
PubChem CID91131244
Molecular FormulaC24H29N3O9S
Molecular Weight535.58 g/mol
Exact Mass535.16
IUPAC Name(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methanesulfonamido)-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(NS(C)(=O)=O)c4C[C@@]3(C)C[C@@]12C
InChIInChI=1S/C24H29N3O9S/c1-22-8-10-11(26-37(5,35)36)6-7-12(28)13(10)16(29)15(22)20(32)24(34)19(31)14(21(25)33)17(30)18(27(3)4)23(24,2)9-22/h6-7,14-15,18,26,28,34H,8-9H2,1-5H3,(H2,25,33)/t14?,15?,18-,22+,23+,24-/m1/s1
InChIKeyFWEYRBJYYZWDNG-CXPAYIQDSA-N
XLogP-0.98
TPSA201.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-(methanesulfonamido)prop-1-ynyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90970934
(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91288943
(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-(methoxydiazenyl)phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91615223
(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-(3-methoxyphenyl)ethyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91524248
(4S,4aS,5aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-9-[(4-propan-2-ylphenyl)methylamino]-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90897009
(4S,4aS,5aS,12aS)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90768897
2-[(6aS,10S,10aS,11aS)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-10a,11a-dimethyl-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-2-aminoacetic acid
CID 90722868
2,2,2-trichloroethyl N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]carbamate
CID 91060009
ethyl 2-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methylamino]-1,3-thiazole-4-carboxylate
CID 91384441
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(methanesulfonamido)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995062
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[(Z)-5-oxohex-2-en-2-yl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123776330
(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-ethyl-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91005819

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methanesulfonamido)-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methanesulfonamido)-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (CID 91131244) is (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methanesulfonamido)-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methanesulfonamido)-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methanesulfonamido)-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(NS(C)(=O)=O)c4C[C@@]3(C)C[C@@]12C.
What is the InChIKey of (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methanesulfonamido)-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?
The InChIKey is FWEYRBJYYZWDNG-CXPAYIQDSA-N. The full InChI is InChI=1S/C24H29N3O9S/c1-22-8-10-11(26-37(5,35)36)6-7-12(28)13(10)16(29)15(22)20(32)24(34)19(31)14(21(25)33)17(30)18(27(3)4)23(24,2)9-22/h6-7,14-15,18,26,28,34H,8-9H2,1-5H3,(H2,25,33)/t14?,15?,18-,22+,23+,24-/m1/s1.
What are the key properties of (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methanesulfonamido)-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?
(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methanesulfonamido)-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide has a molecular weight of 535.58 g/mol, XLogP of -0.98, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methanesulfonamido)-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 91131244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).