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

C31H38N2O8 — CID 90987238

IUPAC(4aR,5S,5aR,6R,12aS)-6-(2-cyclopentylethyl)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-9-prop-1-en-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC=C(C)c1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2CCC1CCCC1
InChIInChI=1S/C31H38N2O8/c1-13(2)15-11-12-17-16(10-9-14-7-5-6-8-14)18-20(25(35)19(17)24(15)34)28(38)31(41)22(26(18)36)23(33(3)4)27(37)21(29(31)39)30(32)40/h11-12,14,16,18,20-23,26,34,36,41H,1,5-10H2,2-4H3,(H2,32,40)/t16-,18+,20?,21?,22+,23?,26-,31-/m0/s1
InChIKeyDSNZPHYNEDQLMA-GVVVSVGASA-N
MW566.65 g/mol
LogP1.38
Rot. Bonds6

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

(4aR,5S,5aR,6R,12aS)-6-(2-cyclopentylethyl)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-9-prop-1-en-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90987238) has the molecular formula C31H38N2O8 and a molecular weight of 566.65 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aS)-6-(2-cyclopentylethyl)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-9-prop-1-en-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,6R,12aS)-6-(2-cyclopentylethyl)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-9-prop-1-en-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90987238
Molecular FormulaC31H38N2O8
Molecular Weight566.65 g/mol
Exact Mass566.26
IUPAC Name(4aR,5S,5aR,6R,12aS)-6-(2-cyclopentylethyl)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-9-prop-1-en-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC=C(C)c1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2CCC1CCCC1
InChIInChI=1S/C31H38N2O8/c1-13(2)15-11-12-17-16(10-9-14-7-5-6-8-14)18-20(25(35)19(17)24(15)34)28(38)31(41)22(26(18)36)23(33(3)4)27(37)21(29(31)39)30(32)40/h11-12,14,16,18,20-23,26,34,36,41H,1,5-10H2,2-4H3,(H2,32,40)/t16-,18+,20?,21?,22+,23?,26-,31-/m0/s1
InChIKeyDSNZPHYNEDQLMA-GVVVSVGASA-N
XLogP1.38
TPSA175.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4aR,5S,5aR,6R,12aS)-6-(2-cyclopentylethyl)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-9-prop-1-en-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

6-(2-cyclopentyl-2-oxoethyl)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123173061
(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)-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
(4S,4aR,5S,5aR,12aS)-6-benzyl-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91369794
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-9-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91439836
(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123222833
(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
6-[(3-acetylphenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123586531
4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 54416524
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
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-6-methyl-9-[(2-methylpropylamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90710365

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6R,12aS)-6-(2-cyclopentylethyl)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-9-prop-1-en-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,6R,12aS)-6-(2-cyclopentylethyl)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-9-prop-1-en-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90987238) is (4aR,5S,5aR,6R,12aS)-6-(2-cyclopentylethyl)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-9-prop-1-en-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,6R,12aS)-6-(2-cyclopentylethyl)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-9-prop-1-en-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,6R,12aS)-6-(2-cyclopentylethyl)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-9-prop-1-en-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C=C(C)c1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2CCC1CCCC1.
What is the InChIKey of (4aR,5S,5aR,6R,12aS)-6-(2-cyclopentylethyl)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-9-prop-1-en-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is DSNZPHYNEDQLMA-GVVVSVGASA-N. The full InChI is InChI=1S/C31H38N2O8/c1-13(2)15-11-12-17-16(10-9-14-7-5-6-8-14)18-20(25(35)19(17)24(15)34)28(38)31(41)22(26(18)36)23(33(3)4)27(37)21(29(31)39)30(32)40/h11-12,14,16,18,20-23,26,34,36,41H,1,5-10H2,2-4H3,(H2,32,40)/t16-,18+,20?,21?,22+,23?,26-,31-/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aS)-6-(2-cyclopentylethyl)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-9-prop-1-en-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aR,5S,5aR,6R,12aS)-6-(2-cyclopentylethyl)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-9-prop-1-en-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 566.65 g/mol, XLogP of 1.38, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,6R,12aS)-6-(2-cyclopentylethyl)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-9-prop-1-en-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90987238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).