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

C29H28N2O10 — CID 91025715

IUPAC(4R,4aS,5R,5aS,6S,12aR)-9-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@@H]1c2ccc(-c3ccc4c(c3)OCO4)c(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/C29H28N2O10/c1-10-12-5-6-13(11-4-7-14-15(8-11)41-9-40-14)22(32)17(12)23(33)18-16(10)24(34)20-21(31(2)3)25(35)19(28(30)38)27(37)29(20,39)26(18)36/h4-8,10,16,18-21,24,32,34,39H,9H2,1-3H3,(H2,30,38)/t10-,16+,18?,19?,20+,21-,24-,29-/m1/s1
InChIKeyRNOMTRQMDSYULG-VELWKCHTSA-N
MW564.55 g/mol
LogP-0.21
Rot. Bonds3

About (4R,4aS,5R,5aS,6S,12aR)-9-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-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)-9-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91025715) has the molecular formula C29H28N2O10 and a molecular weight of 564.55 g/mol. Its IUPAC name is (4R,4aS,5R,5aS,6S,12aR)-9-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-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)-9-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91025715
Molecular FormulaC29H28N2O10
Molecular Weight564.55 g/mol
Exact Mass564.17
IUPAC Name(4R,4aS,5R,5aS,6S,12aR)-9-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@@H]1c2ccc(-c3ccc4c(c3)OCO4)c(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/C29H28N2O10/c1-10-12-5-6-13(11-4-7-14-15(8-11)41-9-40-14)22(32)17(12)23(33)18-16(10)24(34)20-21(31(2)3)25(35)19(28(30)38)27(37)29(20,39)26(18)36/h4-8,10,16,18-21,24,32,34,39H,9H2,1-3H3,(H2,30,38)/t10-,16+,18?,19?,20+,21-,24-,29-/m1/s1
InChIKeyRNOMTRQMDSYULG-VELWKCHTSA-N
XLogP-0.21
TPSA193.76 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4R,4aS,5R,5aS,6S,12aR)-9-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-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

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
(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)-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)-5,10,12a-trihydroxy-6-methyl-9-[3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91404538
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
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
(7R,7aR,8S,8aR,12aS)-9-(dimethylamino)-8,12a-dihydroxy-4,4,7-trimethyl-10,12,13,14-tetraoxo-2,3,7,7a,8,8a,9,13a-octahydroanthra[3,2-h]chromene-11-carboxamide
CID 90740970
(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,6R,12aS)-4-(dimethylamino)-9-[2-(4-fluorophenyl)ethenyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91603537

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5R,5aS,6S,12aR)-9-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-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)-9-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91025715) is (4R,4aS,5R,5aS,6S,12aR)-9-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-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)-9-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-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)-9-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C[C@@H]1c2ccc(-c3ccc4c(c3)OCO4)c(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)-9-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is RNOMTRQMDSYULG-VELWKCHTSA-N. The full InChI is InChI=1S/C29H28N2O10/c1-10-12-5-6-13(11-4-7-14-15(8-11)41-9-40-14)22(32)17(12)23(33)18-16(10)24(34)20-21(31(2)3)25(35)19(28(30)38)27(37)29(20,39)26(18)36/h4-8,10,16,18-21,24,32,34,39H,9H2,1-3H3,(H2,30,38)/t10-,16+,18?,19?,20+,21-,24-,29-/m1/s1.
What are the key properties of (4R,4aS,5R,5aS,6S,12aR)-9-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-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)-9-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-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 564.55 g/mol, XLogP of -0.21, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5R,5aS,6S,12aR)-9-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-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 91025715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).