[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-(4-hydroxy-2-nitrophenyl)carbamate

C29H28N4O12 — CID 123152124

IUPAC[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-(4-hydroxy-2-nitrophenyl)carbamate
SMILESC[C@H]1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](OC(=O)Nc3ccc(O)cc3[N+](=O)[O-])[C@@H]21
InChIInChI=1S/C29H28N4O12/c1-10-12-5-4-6-15(35)17(12)22(36)18-16(10)24(45-28(41)31-13-8-7-11(34)9-14(13)33(43)44)20-21(32(2)3)23(37)19(27(30)40)26(39)29(20,42)25(18)38/h4-10,16,18-21,24,34-35,42H,1-3H3,(H2,30,40)(H,31,41)/t10-,16+,18?,19?,20+,21-,24-,29-/m0/s1
InChIKeyZFGXFEZSGAUJIG-QBTRKABGSA-N
MW624.56 g/mol
LogP0.27
Rot. Bonds5

About [(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-(4-hydroxy-2-nitrophenyl)carbamate

[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-(4-hydroxy-2-nitrophenyl)carbamate (PubChem CID 123152124) has the molecular formula C29H28N4O12 and a molecular weight of 624.56 g/mol. Its IUPAC name is [(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-(4-hydroxy-2-nitrophenyl)carbamate.

Molecular Properties

Compound Name[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-(4-hydroxy-2-nitrophenyl)carbamate
PubChem CID123152124
Molecular FormulaC29H28N4O12
Molecular Weight624.56 g/mol
Exact Mass624.17
IUPAC Name[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-(4-hydroxy-2-nitrophenyl)carbamate
SMILESC[C@H]1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](OC(=O)Nc3ccc(O)cc3[N+](=O)[O-])[C@@H]21
InChIInChI=1S/C29H28N4O12/c1-10-12-5-4-6-15(35)17(12)22(36)18-16(10)24(45-28(41)31-13-8-7-11(34)9-14(13)33(43)44)20-21(32(2)3)23(37)19(27(30)40)26(39)29(20,42)25(18)38/h4-10,16,18-21,24,34-35,42H,1-3H3,(H2,30,40)(H,31,41)/t10-,16+,18?,19?,20+,21-,24-,29-/m0/s1
InChIKeyZFGXFEZSGAUJIG-QBTRKABGSA-N
XLogP0.27
TPSA256.77 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.56
LogP ≤ 50.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-(4-hydroxy-2-nitrophenyl)carbamate 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,5R,5aR,6R,12aS)-4-(dimethylamino)-10,12a-dihydroxy-5-methoxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123891965
4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 54416524
(4S,4aR,5S,5aR,6R,12aS)-9-(carbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90797234
methyl (5S,5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-5-carboxylate
CID 91188952
prop-2-enyl N-[9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate
CID 123703746
N-[(5R,5aR,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyl bromide
CID 90964917
9-(tert-butylcarbamoylamino)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123408176
(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91529416
9H-fluoren-9-ylmethyl N-[[(5R,5aR,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyl]carbamate
CID 91123807
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[[2-(4-methylphenyl)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91200184
(4S,4aR,5S,5aR,12aS)-6-benzyl-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91369794
(4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6,9-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91236176

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-(4-hydroxy-2-nitrophenyl)carbamate?
The IUPAC name of [(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-(4-hydroxy-2-nitrophenyl)carbamate (CID 123152124) is [(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-(4-hydroxy-2-nitrophenyl)carbamate.
What is the SMILES notation for [(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-(4-hydroxy-2-nitrophenyl)carbamate?
The canonical SMILES for [(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-(4-hydroxy-2-nitrophenyl)carbamate is C[C@H]1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](OC(=O)Nc3ccc(O)cc3[N+](=O)[O-])[C@@H]21.
What is the InChIKey of [(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-(4-hydroxy-2-nitrophenyl)carbamate?
The InChIKey is ZFGXFEZSGAUJIG-QBTRKABGSA-N. The full InChI is InChI=1S/C29H28N4O12/c1-10-12-5-4-6-15(35)17(12)22(36)18-16(10)24(45-28(41)31-13-8-7-11(34)9-14(13)33(43)44)20-21(32(2)3)23(37)19(27(30)40)26(39)29(20,42)25(18)38/h4-10,16,18-21,24,34-35,42H,1-3H3,(H2,30,40)(H,31,41)/t10-,16+,18?,19?,20+,21-,24-,29-/m0/s1.
What are the key properties of [(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-(4-hydroxy-2-nitrophenyl)carbamate?
[(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-(4-hydroxy-2-nitrophenyl)carbamate has a molecular weight of 624.56 g/mol, XLogP of 0.27, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,5S,5aR,6R,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] N-(4-hydroxy-2-nitrophenyl)carbamate is sourced from PubChem (CID 123152124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).