(4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide

C31H38N6O8 — CID 89490157

IUPAC(4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
SMILESCc1cc(CNCc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(N=O)C(O)=C(C(N)=O)C(=O)C(N(C)C)[C@@H]4C[C@]2(N)C3)oc1C
InChIInChI=1S/C31H38N6O8/c1-13-7-16(45-14(13)2)12-34-11-15-8-19(36(3)4)17-9-30(33)10-18-23(37(5)6)26(40)21(29(32)43)27(41)31(18,35-44)28(42)22(30)25(39)20(17)24(15)38/h7-8,18,23,34,38-39,41H,9-12,33H2,1-6H3,(H2,32,43)/t18-,23?,30+,31+/m0/s1
InChIKeyMYWWUJZKHJZZBO-GCUCVCOPSA-N
MW622.68 g/mol
LogP1.39
Rot. Bonds8

About (4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide

(4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide (PubChem CID 89490157) has the molecular formula C31H38N6O8 and a molecular weight of 622.68 g/mol. Its IUPAC name is (4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
PubChem CID89490157
Molecular FormulaC31H38N6O8
Molecular Weight622.68 g/mol
Exact Mass622.28
IUPAC Name(4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
SMILESCc1cc(CNCc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(N=O)C(O)=C(C(N)=O)C(=O)C(N(C)C)[C@@H]4C[C@]2(N)C3)oc1C
InChIInChI=1S/C31H38N6O8/c1-13-7-16(45-14(13)2)12-34-11-15-8-19(36(3)4)17-9-30(33)10-18-23(37(5)6)26(40)21(29(32)43)27(41)31(18,35-44)28(42)22(30)25(39)20(17)24(15)38/h7-8,18,23,34,38-39,41H,9-12,33H2,1-6H3,(H2,32,43)/t18-,23?,30+,31+/m0/s1
InChIKeyMYWWUJZKHJZZBO-GCUCVCOPSA-N
XLogP1.39
TPSA225.02 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.68
LogP ≤ 51.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4,4a,5,6-tetrahydrotetracene-2-carboxamide
CID 89490262
(4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[3-(dimethylamino)prop-1-ynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
CID 89490099
(4aS,5aR,12aR)-7-(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647492
(4aS,5aS,12aR)-5a-amino-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-12a-sulfanyl-4,4a,5,6-tetrahydrotetracene-2-carboxamide
CID 88960532
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[[(4,5-dimethyl-1H-pyrrol-2-yl)methylamino]methyl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995273
(4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-ethynyl-1,11,12a-trihydroxy-10-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
CID 138512146
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(ethylaminomethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653996
(4S,4aS,5aR,12aR)-9-[(cyclopropylmethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653925
(4S,12aR)-9-[(benzylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653859
(4S,4aS,5aR,12aR)-9-[(benzylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54707082
4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 72642934
(4R,4aS,5aR,12aR)-9-[[(4-chlorophenyl)methylamino]methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59654026

Frequently Asked Questions

What is the IUPAC name of (4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide (CID 89490157) is (4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide is Cc1cc(CNCc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(N=O)C(O)=C(C(N)=O)C(=O)C(N(C)C)[C@@H]4C[C@]2(N)C3)oc1C.
What is the InChIKey of (4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?
The InChIKey is MYWWUJZKHJZZBO-GCUCVCOPSA-N. The full InChI is InChI=1S/C31H38N6O8/c1-13-7-16(45-14(13)2)12-34-11-15-8-19(36(3)4)17-9-30(33)10-18-23(37(5)6)26(40)21(29(32)43)27(41)31(18,35-44)28(42)22(30)25(39)20(17)24(15)38/h7-8,18,23,34,38-39,41H,9-12,33H2,1-6H3,(H2,32,43)/t18-,23?,30+,31+/m0/s1.
What are the key properties of (4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?
(4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide has a molecular weight of 622.68 g/mol, XLogP of 1.39, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[[(4,5-dimethylfuran-2-yl)methylamino]methyl]-1,10,11-trihydroxy-12a-nitroso-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 89490157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).