(4S,4aR,5S,5aR,6R,12aS)-9-(1-benzofuran-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-N,6-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H30N2O9 — CID 91101814

IUPAC(4S,4aR,5S,5aR,6R,12aS)-9-(1-benzofuran-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-N,6-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCNC(=O)C1C(=O)[C@@H](N(C)C)[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(ccc(-c5cc6ccccc6o5)c4O)[C@@H]3C)C(=O)[C@]2(O)C1=O
InChIInChI=1S/C31H30N2O9/c1-12-14-9-10-15(17-11-13-7-5-6-8-16(13)42-17)24(34)19(14)25(35)20-18(12)26(36)22-23(33(3)4)27(37)21(30(40)32-2)29(39)31(22,41)28(20)38/h5-12,18,20-23,26,34,36,41H,1-4H3,(H,32,40)/t12-,18+,20?,21?,22+,23-,26-,31-/m0/s1
InChIKeyYRFQYKHAEULDGO-OLVIRXNPSA-N
MW574.59 g/mol
LogP1.07
Rot. Bonds3

About (4S,4aR,5S,5aR,6R,12aS)-9-(1-benzofuran-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-N,6-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aR,5S,5aR,6R,12aS)-9-(1-benzofuran-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-N,6-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91101814) has the molecular formula C31H30N2O9 and a molecular weight of 574.59 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aS)-9-(1-benzofuran-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-N,6-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,5aR,6R,12aS)-9-(1-benzofuran-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-N,6-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91101814
Molecular FormulaC31H30N2O9
Molecular Weight574.59 g/mol
Exact Mass574.20
IUPAC Name(4S,4aR,5S,5aR,6R,12aS)-9-(1-benzofuran-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-N,6-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCNC(=O)C1C(=O)[C@@H](N(C)C)[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(ccc(-c5cc6ccccc6o5)c4O)[C@@H]3C)C(=O)[C@]2(O)C1=O
InChIInChI=1S/C31H30N2O9/c1-12-14-9-10-15(17-11-13-7-5-6-8-16(13)42-17)24(34)19(14)25(35)20-18(12)26(36)22-23(33(3)4)27(37)21(30(40)32-2)29(39)31(22,41)28(20)38/h5-12,18,20-23,26,34,36,41H,1-4H3,(H,32,40)/t12-,18+,20?,21?,22+,23-,26-,31-/m0/s1
InChIKeyYRFQYKHAEULDGO-OLVIRXNPSA-N
XLogP1.07
TPSA174.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.59
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aR,5S,5aR,6R,12aS)-9-(1-benzofuran-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-N,6-dimethyl-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)-9-formamido-5,10,12a-trihydroxy-N,6-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91595049
(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-9-(4-methoxyphenyl)-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123199626
(4S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-9-(3-methoxyphenyl)-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10166131
(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
(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
4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 54416524
(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[(2-methylpropylamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90710365
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
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-1,3,11,12-tetraoxo-9-(propanoylcarbamoylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91306146
(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

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,6R,12aS)-9-(1-benzofuran-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-N,6-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,5aR,6R,12aS)-9-(1-benzofuran-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-N,6-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91101814) is (4S,4aR,5S,5aR,6R,12aS)-9-(1-benzofuran-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-N,6-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,5aR,6R,12aS)-9-(1-benzofuran-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-N,6-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,5aR,6R,12aS)-9-(1-benzofuran-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-N,6-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CNC(=O)C1C(=O)[C@@H](N(C)C)[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(ccc(-c5cc6ccccc6o5)c4O)[C@@H]3C)C(=O)[C@]2(O)C1=O.
What is the InChIKey of (4S,4aR,5S,5aR,6R,12aS)-9-(1-benzofuran-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-N,6-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is YRFQYKHAEULDGO-OLVIRXNPSA-N. The full InChI is InChI=1S/C31H30N2O9/c1-12-14-9-10-15(17-11-13-7-5-6-8-16(13)42-17)24(34)19(14)25(35)20-18(12)26(36)22-23(33(3)4)27(37)21(30(40)32-2)29(39)31(22,41)28(20)38/h5-12,18,20-23,26,34,36,41H,1-4H3,(H,32,40)/t12-,18+,20?,21?,22+,23-,26-,31-/m0/s1.
What are the key properties of (4S,4aR,5S,5aR,6R,12aS)-9-(1-benzofuran-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-N,6-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aR,5S,5aR,6R,12aS)-9-(1-benzofuran-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-N,6-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 574.59 g/mol, XLogP of 1.07, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aR,6R,12aS)-9-(1-benzofuran-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-N,6-dimethyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91101814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).