(4S,4aS,5aS,12aR)-9-(1,3-benzodioxol-4-yl)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

C37H34N2O11 — CID 140505693

IUPAC(4S,4aS,5aS,12aR)-9-(1,3-benzodioxol-4-yl)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(-c5cccc6c5OCO6)cc(-c5ccc6c(c5)OCO6)c4C[C@@]3(C)C[C@@]12C
InChIInChI=1S/C37H34N2O11/c1-35-12-20-18(16-8-9-21-23(10-16)49-14-47-21)11-19(17-6-5-7-22-30(17)50-15-48-22)27(40)24(20)28(41)26(35)33(44)37(46)32(43)25(34(38)45)29(42)31(39(3)4)36(37,2)13-35/h5-11,31,40-41,43,46H,12-15H2,1-4H3,(H2,38,45)/t31-,35+,36+,37-/m1/s1
InChIKeyHGRQOZDDXMGQLF-RXJSGBQWSA-N
MW682.68 g/mol
LogP3.54
Rot. Bonds4

About (4S,4aS,5aS,12aR)-9-(1,3-benzodioxol-4-yl)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5aS,12aR)-9-(1,3-benzodioxol-4-yl)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 140505693) has the molecular formula C37H34N2O11 and a molecular weight of 682.68 g/mol. Its IUPAC name is (4S,4aS,5aS,12aR)-9-(1,3-benzodioxol-4-yl)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aS,12aR)-9-(1,3-benzodioxol-4-yl)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
PubChem CID140505693
Molecular FormulaC37H34N2O11
Molecular Weight682.68 g/mol
Exact Mass682.22
IUPAC Name(4S,4aS,5aS,12aR)-9-(1,3-benzodioxol-4-yl)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(-c5cccc6c5OCO6)cc(-c5ccc6c(c5)OCO6)c4C[C@@]3(C)C[C@@]12C
InChIInChI=1S/C37H34N2O11/c1-35-12-20-18(16-8-9-21-23(10-16)49-14-47-21)11-19(17-6-5-7-22-30(17)50-15-48-22)27(40)24(20)28(41)26(35)33(44)37(46)32(43)25(34(38)45)29(42)31(39(3)4)36(37,2)13-35/h5-11,31,40-41,43,46H,12-15H2,1-4H3,(H2,38,45)/t31-,35+,36+,37-/m1/s1
InChIKeyHGRQOZDDXMGQLF-RXJSGBQWSA-N
XLogP3.54
TPSA198.31 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.68
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aS,5aS,12aR)-9-(1,3-benzodioxol-4-yl)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-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,12aR)-4,7-bis(dimethylamino)-9-fluoro-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140506101
(4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505498
(4S,4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-[5-[(dimethylamino)methyl]thiophen-2-yl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505521
(4S,4aS,5aS,12aR)-4-(dimethylamino)-7,9-bis[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505542
(4S,4aS,5aS,12aR)-4-(dimethylamino)-7-[4-(2,2-dimethylpropanoylamino)phenyl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505600
2-[(6aR,10S,10aS,11aS)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]-2-aminoacetic acid
CID 140505662
(4S,4aS,5aS,12aR)-7-[4-(cyclopropanecarbonylamino)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505564
(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[4-[(propan-2-ylamino)methyl]naphthalen-1-yl]-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505806
(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[5-(2-oxohydrazinyl)furan-2-yl]-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505978
(4S,4aS,5aS,12aR)-10-butoxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140506040
(4S,4aS,5aR,12aR)-9-(2,4-difluorophenyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-5a-iodo-4a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 163836968
(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[(E)-3-oxopent-1-enyl]-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505743

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,12aR)-9-(1,3-benzodioxol-4-yl)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aS,12aR)-9-(1,3-benzodioxol-4-yl)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (CID 140505693) is (4S,4aS,5aS,12aR)-9-(1,3-benzodioxol-4-yl)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aS,12aR)-9-(1,3-benzodioxol-4-yl)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aS,12aR)-9-(1,3-benzodioxol-4-yl)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(-c5cccc6c5OCO6)cc(-c5ccc6c(c5)OCO6)c4C[C@@]3(C)C[C@@]12C.
What is the InChIKey of (4S,4aS,5aS,12aR)-9-(1,3-benzodioxol-4-yl)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The InChIKey is HGRQOZDDXMGQLF-RXJSGBQWSA-N. The full InChI is InChI=1S/C37H34N2O11/c1-35-12-20-18(16-8-9-21-23(10-16)49-14-47-21)11-19(17-6-5-7-22-30(17)50-15-48-22)27(40)24(20)28(41)26(35)33(44)37(46)32(43)25(34(38)45)29(42)31(39(3)4)36(37,2)13-35/h5-11,31,40-41,43,46H,12-15H2,1-4H3,(H2,38,45)/t31-,35+,36+,37-/m1/s1.
What are the key properties of (4S,4aS,5aS,12aR)-9-(1,3-benzodioxol-4-yl)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aS,12aR)-9-(1,3-benzodioxol-4-yl)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 682.68 g/mol, XLogP of 3.54, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aS,12aR)-9-(1,3-benzodioxol-4-yl)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140505693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).