(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(3-hydroxy-4-methoxyphenyl)methylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H36N4O9 — CID 91135599

IUPAC(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(3-hydroxy-4-methoxyphenyl)methylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCOc1ccc(CNc2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)[C@@H]4C[C@@H]2C3)cc1O
InChIInChI=1S/C31H36N4O9/c1-34(2)18-11-17(33-12-13-6-7-20(44-5)19(36)8-13)25(37)22-15(18)9-14-10-16-24(35(3)4)27(39)23(30(32)42)29(41)31(16,43)28(40)21(14)26(22)38/h6-8,11,14,16,21,23-24,33,36-37,43H,9-10,12H2,1-5H3,(H2,32,42)/t14-,16-,21?,23?,24?,31-/m0/s1
InChIKeyXUDHMSRCJLRTIW-FJRJCACXSA-N
MW608.65 g/mol
LogP0.26
Rot. Bonds7

About (4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(3-hydroxy-4-methoxyphenyl)methylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(3-hydroxy-4-methoxyphenyl)methylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91135599) has the molecular formula C31H36N4O9 and a molecular weight of 608.65 g/mol. Its IUPAC name is (4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(3-hydroxy-4-methoxyphenyl)methylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(3-hydroxy-4-methoxyphenyl)methylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91135599
Molecular FormulaC31H36N4O9
Molecular Weight608.65 g/mol
Exact Mass608.25
IUPAC Name(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(3-hydroxy-4-methoxyphenyl)methylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCOc1ccc(CNc2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)[C@@H]4C[C@@H]2C3)cc1O
InChIInChI=1S/C31H36N4O9/c1-34(2)18-11-17(33-12-13-6-7-20(44-5)19(36)8-13)25(37)22-15(18)9-14-10-16-24(35(3)4)27(39)23(30(32)42)29(41)31(16,43)28(40)21(14)26(22)38/h6-8,11,14,16,21,23-24,33,36-37,43H,9-10,12H2,1-5H3,(H2,32,42)/t14-,16-,21?,23?,24?,31-/m0/s1
InChIKeyXUDHMSRCJLRTIW-FJRJCACXSA-N
XLogP0.26
TPSA199.80 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.65
LogP ≤ 50.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(3-hydroxy-4-methoxyphenyl)methylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-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

(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-phenylethylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91385065
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-phenylethylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91417503
4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-phenylethylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123663685
(4R,4aR,5aS,12aR)-9-[(2-tert-butylphenyl)methylamino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91014650
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(2-hydroxybutylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90944900
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(4-methoxyphenyl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90788249
methyl N-[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-N-tert-butylcarbamate
CID 91480181
[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyloxymethyl 3,3-dimethylbutanoate
CID 90735616
(4S,12aS)-9-benzamido-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57160148
(4S,12aS)-9-(cyclopropanecarbonylamino)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57013754
(4R,4aS,5aR,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91047294
4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123977896

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(3-hydroxy-4-methoxyphenyl)methylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(3-hydroxy-4-methoxyphenyl)methylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91135599) is (4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(3-hydroxy-4-methoxyphenyl)methylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(3-hydroxy-4-methoxyphenyl)methylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(3-hydroxy-4-methoxyphenyl)methylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is COc1ccc(CNc2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)[C@@H]4C[C@@H]2C3)cc1O.
What is the InChIKey of (4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(3-hydroxy-4-methoxyphenyl)methylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is XUDHMSRCJLRTIW-FJRJCACXSA-N. The full InChI is InChI=1S/C31H36N4O9/c1-34(2)18-11-17(33-12-13-6-7-20(44-5)19(36)8-13)25(37)22-15(18)9-14-10-16-24(35(3)4)27(39)23(30(32)42)29(41)31(16,43)28(40)21(14)26(22)38/h6-8,11,14,16,21,23-24,33,36-37,43H,9-10,12H2,1-5H3,(H2,32,42)/t14-,16-,21?,23?,24?,31-/m0/s1.
What are the key properties of (4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(3-hydroxy-4-methoxyphenyl)methylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(3-hydroxy-4-methoxyphenyl)methylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 608.65 g/mol, XLogP of 0.26, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(3-hydroxy-4-methoxyphenyl)methylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91135599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).