(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methylpentan-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C28H38N2O8 — CID 126547650

IUPAC(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methylpentan-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESCCCC(C)(C)c1ccc2c(c1O)C(O)=C1C(=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]1[C@H]2C
InChIInChI=1S/C28H38N2O8/c1-7-10-27(3,4)13-9-8-12-11(2)14-16(21(32)15(12)20(13)31)24(35)28(38)18(22(14)33)19(30(5)6)23(34)17(25(28)36)26(29)37/h8-9,11,14,17-19,22-23,31-34,38H,7,10H2,1-6H3,(H2,29,37)/t11-,14+,17?,18+,19-,22-,23?,28-/m0/s1
InChIKeyQQVNXEZACZQMMW-ZFOPKDQESA-N
MW530.62 g/mol
LogP0.74
Rot. Bonds5

About (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methylpentan-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methylpentan-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 126547650) has the molecular formula C28H38N2O8 and a molecular weight of 530.62 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methylpentan-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methylpentan-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
PubChem CID126547650
Molecular FormulaC28H38N2O8
Molecular Weight530.62 g/mol
Exact Mass530.26
IUPAC Name(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methylpentan-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESCCCC(C)(C)c1ccc2c(c1O)C(O)=C1C(=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]1[C@H]2C
InChIInChI=1S/C28H38N2O8/c1-7-10-27(3,4)13-9-8-12-11(2)14-16(21(32)15(12)20(13)31)24(35)28(38)18(22(14)33)19(30(5)6)23(34)17(25(28)36)26(29)37/h8-9,11,14,17-19,22-23,31-34,38H,7,10H2,1-6H3,(H2,29,37)/t11-,14+,17?,18+,19-,22-,23?,28-/m0/s1
InChIKeyQQVNXEZACZQMMW-ZFOPKDQESA-N
XLogP0.74
TPSA181.62 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 50.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methylpentan-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aR,5S,5aR,6R,12aR)-9-(1-benzothiophen-2-yl)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 126547703
(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-9-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184580
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methylhexan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647783
[4-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-methylpentyl] carbamimidate
CID 118505018
(4S,5S,12aR)-6-benzyl-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 59925412
[(4R,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] cyclopentanecarboxylate
CID 59984304
[(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] 2-(4-aminophenyl)acetate
CID 126547724
(4S,4aR,5S,5aS,6R,12aR)-9-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 97289398
[4-(9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl)-4-methylpentyl] acetate
CID 54722393
(2S,4S,4aS,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 98122311
(4S,12aR)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 142722905
(4S,12aR)-4-[ethyl(methyl)amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 90005278

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methylpentan-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methylpentan-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 126547650) is (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methylpentan-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methylpentan-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methylpentan-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is CCCC(C)(C)c1ccc2c(c1O)C(O)=C1C(=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]1[C@H]2C.
What is the InChIKey of (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methylpentan-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is QQVNXEZACZQMMW-ZFOPKDQESA-N. The full InChI is InChI=1S/C28H38N2O8/c1-7-10-27(3,4)13-9-8-12-11(2)14-16(21(32)15(12)20(13)31)24(35)28(38)18(22(14)33)19(30(5)6)23(34)17(25(28)36)26(29)37/h8-9,11,14,17-19,22-23,31-34,38H,7,10H2,1-6H3,(H2,29,37)/t11-,14+,17?,18+,19-,22-,23?,28-/m0/s1.
What are the key properties of (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methylpentan-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methylpentan-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 530.62 g/mol, XLogP of 0.74, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methylpentan-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 126547650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).