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

C33H40N2O8 — CID 90934307

IUPAC(4R,4aS,5R,5aS,6S,12aR)-9-(5-cyclopenta-2,4-dien-1-yl-2-methylpentan-2-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(C(C)(C)CCCC3C=CC=C3)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/C33H40N2O8/c1-15-17-12-13-18(32(2,3)14-8-11-16-9-6-7-10-16)25(36)20(17)26(37)21-19(15)27(38)23-24(35(4)5)28(39)22(31(34)42)30(41)33(23,43)29(21)40/h6-7,9-10,12-13,15-16,19,21-24,27,36,38,43H,8,11,14H2,1-5H3,(H2,34,42)/t15-,19+,21?,22?,23+,24-,27-,33-/m1/s1
InChIKeyKKYTVGSJVAXMQE-CEVIIXORSA-N
MW592.69 g/mol
LogP1.59
Rot. Bonds7

About (4R,4aS,5R,5aS,6S,12aR)-9-(5-cyclopenta-2,4-dien-1-yl-2-methylpentan-2-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-(5-cyclopenta-2,4-dien-1-yl-2-methylpentan-2-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 90934307) has the molecular formula C33H40N2O8 and a molecular weight of 592.69 g/mol. Its IUPAC name is (4R,4aS,5R,5aS,6S,12aR)-9-(5-cyclopenta-2,4-dien-1-yl-2-methylpentan-2-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-(5-cyclopenta-2,4-dien-1-yl-2-methylpentan-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90934307
Molecular FormulaC33H40N2O8
Molecular Weight592.69 g/mol
Exact Mass592.28
IUPAC Name(4R,4aS,5R,5aS,6S,12aR)-9-(5-cyclopenta-2,4-dien-1-yl-2-methylpentan-2-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(C(C)(C)CCCC3C=CC=C3)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/C33H40N2O8/c1-15-17-12-13-18(32(2,3)14-8-11-16-9-6-7-10-16)25(36)20(17)26(37)21-19(15)27(38)23-24(35(4)5)28(39)22(31(34)42)30(41)33(23,43)29(21)40/h6-7,9-10,12-13,15-16,19,21-24,27,36,38,43H,8,11,14H2,1-5H3,(H2,34,42)/t15-,19+,21?,22?,23+,24-,27-,33-/m1/s1
InChIKeyKKYTVGSJVAXMQE-CEVIIXORSA-N
XLogP1.59
TPSA175.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.69
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R,4aS,5R,5aS,6S,12aR)-9-(5-cyclopenta-2,4-dien-1-yl-2-methylpentan-2-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-(5-anilino-2-methylpentan-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123510135
[4-[(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]-4-methylpentyl] carbamimidothioate
CID 123406610
(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,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
4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 54416524
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
(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide chloride
CID 53313208
(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
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
(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
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[(E)-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 123433596

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5R,5aS,6S,12aR)-9-(5-cyclopenta-2,4-dien-1-yl-2-methylpentan-2-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-(5-cyclopenta-2,4-dien-1-yl-2-methylpentan-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90934307) is (4R,4aS,5R,5aS,6S,12aR)-9-(5-cyclopenta-2,4-dien-1-yl-2-methylpentan-2-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-(5-cyclopenta-2,4-dien-1-yl-2-methylpentan-2-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-(5-cyclopenta-2,4-dien-1-yl-2-methylpentan-2-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(C(C)(C)CCCC3C=CC=C3)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-(5-cyclopenta-2,4-dien-1-yl-2-methylpentan-2-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 KKYTVGSJVAXMQE-CEVIIXORSA-N. The full InChI is InChI=1S/C33H40N2O8/c1-15-17-12-13-18(32(2,3)14-8-11-16-9-6-7-10-16)25(36)20(17)26(37)21-19(15)27(38)23-24(35(4)5)28(39)22(31(34)42)30(41)33(23,43)29(21)40/h6-7,9-10,12-13,15-16,19,21-24,27,36,38,43H,8,11,14H2,1-5H3,(H2,34,42)/t15-,19+,21?,22?,23+,24-,27-,33-/m1/s1.
What are the key properties of (4R,4aS,5R,5aS,6S,12aR)-9-(5-cyclopenta-2,4-dien-1-yl-2-methylpentan-2-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-(5-cyclopenta-2,4-dien-1-yl-2-methylpentan-2-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 592.69 g/mol, XLogP of 1.59, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5R,5aS,6S,12aR)-9-(5-cyclopenta-2,4-dien-1-yl-2-methylpentan-2-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 90934307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).