(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-7-(4-formylnaphthalen-1-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C33H30N2O9 — CID 91195600

IUPAC(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-7-(4-formylnaphthalen-1-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@@H]1c2c(-c3ccc(C=O)c4ccccc34)ccc(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](O)[C@H]21
InChIInChI=1S/C33H30N2O9/c1-13-20-18(17-9-8-14(12-36)15-6-4-5-7-16(15)17)10-11-19(37)22(20)27(38)23-21(13)28(39)25-26(35(2)3)29(40)24(32(34)43)31(42)33(25,44)30(23)41/h4-13,21,23-26,28,37,39,44H,1-3H3,(H2,34,43)/t13-,21+,23?,24?,25+,26-,28-,33-/m1/s1
InChIKeyRNVFPUKBCAIAIB-GAXONNLTSA-N
MW598.61 g/mol
LogP1.03
Rot. Bonds4

About (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-7-(4-formylnaphthalen-1-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-7-(4-formylnaphthalen-1-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91195600) has the molecular formula C33H30N2O9 and a molecular weight of 598.61 g/mol. Its IUPAC name is (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-7-(4-formylnaphthalen-1-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-7-(4-formylnaphthalen-1-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91195600
Molecular FormulaC33H30N2O9
Molecular Weight598.61 g/mol
Exact Mass598.20
IUPAC Name(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-7-(4-formylnaphthalen-1-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@@H]1c2c(-c3ccc(C=O)c4ccccc34)ccc(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](O)[C@H]21
InChIInChI=1S/C33H30N2O9/c1-13-20-18(17-9-8-14(12-36)15-6-4-5-7-16(15)17)10-11-19(37)22(20)27(38)23-21(13)28(39)25-26(35(2)3)29(40)24(32(34)43)31(42)33(25,44)30(23)41/h4-13,21,23-26,28,37,39,44H,1-3H3,(H2,34,43)/t13-,21+,23?,24?,25+,26-,28-,33-/m1/s1
InChIKeyRNVFPUKBCAIAIB-GAXONNLTSA-N
XLogP1.03
TPSA192.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.61
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-7-(4-formylnaphthalen-1-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(3-formylphenyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91180838
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-ethenyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10140072
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-7-(furan-2-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10279181
(4R,4aS,5R,5aS,6S,12aR)-7-amino-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91511859
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)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide chloride
CID 53313208
(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
(4R,4aS,5R,5aS,6S,12aR)-9-amino-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90858509
(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
(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-9-(4-fluorophenyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91421730
9-(4-acetylphenyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123727375
(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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-7-(4-formylnaphthalen-1-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-7-(4-formylnaphthalen-1-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91195600) is (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-7-(4-formylnaphthalen-1-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-7-(4-formylnaphthalen-1-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-7-(4-formylnaphthalen-1-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C[C@@H]1c2c(-c3ccc(C=O)c4ccccc34)ccc(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](O)[C@H]21.
What is the InChIKey of (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-7-(4-formylnaphthalen-1-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is RNVFPUKBCAIAIB-GAXONNLTSA-N. The full InChI is InChI=1S/C33H30N2O9/c1-13-20-18(17-9-8-14(12-36)15-6-4-5-7-16(15)17)10-11-19(37)22(20)27(38)23-21(13)28(39)25-26(35(2)3)29(40)24(32(34)43)31(42)33(25,44)30(23)41/h4-13,21,23-26,28,37,39,44H,1-3H3,(H2,34,43)/t13-,21+,23?,24?,25+,26-,28-,33-/m1/s1.
What are the key properties of (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-7-(4-formylnaphthalen-1-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-7-(4-formylnaphthalen-1-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 598.61 g/mol, XLogP of 1.03, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-7-(4-formylnaphthalen-1-yl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91195600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).