(4S,5S,6R,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H32N4O9 — CID 54680681

IUPAC(4S,5S,6R,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2ccc(NC(=O)CN(C)C)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21
InChIInChI=1S/C26H32N4O9/c1-9-10-6-7-11(28-12(31)8-29(2)3)19(32)14(10)20(33)15-13(9)21(34)17-18(30(4)5)22(35)16(25(27)38)24(37)26(17,39)23(15)36/h6-7,9,13,17-18,21,32-34,37,39H,8H2,1-5H3,(H2,27,38)(H,28,31)/t9-,13?,17?,18-,21?,26-/m0/s1
InChIKeyBCZGHPAJPZHGCI-HAFVSMETSA-N
MW544.56 g/mol
LogP-1.00
Rot. Bonds5

About (4S,5S,6R,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,5S,6R,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54680681) has the molecular formula C26H32N4O9 and a molecular weight of 544.56 g/mol. Its IUPAC name is (4S,5S,6R,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,5S,6R,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54680681
Molecular FormulaC26H32N4O9
Molecular Weight544.56 g/mol
Exact Mass544.22
IUPAC Name(4S,5S,6R,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2ccc(NC(=O)CN(C)C)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21
InChIInChI=1S/C26H32N4O9/c1-9-10-6-7-11(28-12(31)8-29(2)3)19(32)14(10)20(33)15-13(9)21(34)17-18(30(4)5)22(35)16(25(27)38)24(37)26(17,39)23(15)36/h6-7,9,13,17-18,21,32-34,37,39H,8H2,1-5H3,(H2,27,38)(H,28,31)/t9-,13?,17?,18-,21?,26-/m0/s1
InChIKeyBCZGHPAJPZHGCI-HAFVSMETSA-N
XLogP-1.00
TPSA213.96 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 5-1.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S,5S,6R,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,5S,6R,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54680681) is (4S,5S,6R,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,5S,6R,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,5S,6R,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@H]1c2ccc(NC(=O)CN(C)C)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21.
What is the InChIKey of (4S,5S,6R,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is BCZGHPAJPZHGCI-HAFVSMETSA-N. The full InChI is InChI=1S/C26H32N4O9/c1-9-10-6-7-11(28-12(31)8-29(2)3)19(32)14(10)20(33)15-13(9)21(34)17-18(30(4)5)22(35)16(25(27)38)24(37)26(17,39)23(15)36/h6-7,9,13,17-18,21,32-34,37,39H,8H2,1-5H3,(H2,27,38)(H,28,31)/t9-,13?,17?,18-,21?,26-/m0/s1.
What are the key properties of (4S,5S,6R,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,5S,6R,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 544.56 g/mol, XLogP of -1.00, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54680681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).