(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

C32H37N3O8 — CID 91288943

IUPAC(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
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(CN6CCCC6)o5)c4C[C@@]3(C)C[C@@]12C
InChIInChI=1S/C32H37N3O8/c1-30-13-18-17(20-10-7-16(43-20)14-35-11-5-6-12-35)8-9-19(36)21(18)24(37)23(30)28(40)32(42)27(39)22(29(33)41)25(38)26(34(3)4)31(32,2)15-30/h7-10,22-23,26,36,42H,5-6,11-15H2,1-4H3,(H2,33,41)/t22?,23?,26-,30+,31+,32-/m1/s1
InChIKeyVDAIAAWTVNHFNZ-KVQXARTBSA-N
MW591.66 g/mol
LogP1.50
Rot. Bonds5

About (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

(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 (PubChem CID 91288943) has the molecular formula C32H37N3O8 and a molecular weight of 591.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91288943
Molecular FormulaC32H37N3O8
Molecular Weight591.66 g/mol
Exact Mass591.26
IUPAC Name(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
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(CN6CCCC6)o5)c4C[C@@]3(C)C[C@@]12C
InChIInChI=1S/C32H37N3O8/c1-30-13-18-17(20-10-7-16(43-20)14-35-11-5-6-12-35)8-9-19(36)21(18)24(37)23(30)28(40)32(42)27(39)22(29(33)41)25(38)26(34(3)4)31(32,2)15-30/h7-10,22-23,26,36,42H,5-6,11-15H2,1-4H3,(H2,33,41)/t22?,23?,26-,30+,31+,32-/m1/s1
InChIKeyVDAIAAWTVNHFNZ-KVQXARTBSA-N
XLogP1.50
TPSA171.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.66
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
3-[(6aS,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-10a,11a-dimethyl-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-4-methoxybenzoyl fluoride
CID 91131953
(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91316223
(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
(4R,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10231420
(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-7-[2-(3-methoxyphenyl)ethyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91524248
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
(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,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475964
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(CN6CCCC6)o5)c4C[C@@]3(C)C[C@@]12C.
What is the InChIKey of (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?
The InChIKey is VDAIAAWTVNHFNZ-KVQXARTBSA-N. The full InChI is InChI=1S/C32H37N3O8/c1-30-13-18-17(20-10-7-16(43-20)14-35-11-5-6-12-35)8-9-19(36)21(18)24(37)23(30)28(40)32(42)27(39)22(29(33)41)25(38)26(34(3)4)31(32,2)15-30/h7-10,22-23,26,36,42H,5-6,11-15H2,1-4H3,(H2,33,41)/t22?,23?,26-,30+,31+,32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 591.66 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 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-4a,5a-dimethyl-1,3,11,12-tetraoxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 91288943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).