(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(1-propan-2-yloxyprop-1-en-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H32N2O8 — CID 91428578

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(1-propan-2-yloxyprop-1-en-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCC(=COC(C)C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C27H32N2O8/c1-11(2)37-10-12(3)14-6-7-17(30)19-15(14)8-13-9-16-21(29(4)5)23(32)20(26(28)35)25(34)27(16,36)24(33)18(13)22(19)31/h6-7,10-11,13,16,18,20-21,30,36H,8-9H2,1-5H3,(H2,28,35)/t13-,16-,18?,20?,21-,27-/m0/s1
InChIKeyVRGXWDRRLKPFLC-TYIIPRCSSA-N
MW512.56 g/mol
LogP0.65
Rot. Bonds5

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(1-propan-2-yloxyprop-1-en-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(1-propan-2-yloxyprop-1-en-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91428578) has the molecular formula C27H32N2O8 and a molecular weight of 512.56 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(1-propan-2-yloxyprop-1-en-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(1-propan-2-yloxyprop-1-en-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91428578
Molecular FormulaC27H32N2O8
Molecular Weight512.56 g/mol
Exact Mass512.22
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(1-propan-2-yloxyprop-1-en-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCC(=COC(C)C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C27H32N2O8/c1-11(2)37-10-12(3)14-6-7-17(30)19-15(14)8-13-9-16-21(29(4)5)23(32)20(26(28)35)25(34)27(16,36)24(33)18(13)22(19)31/h6-7,10-11,13,16,18,20-21,30,36H,8-9H2,1-5H3,(H2,28,35)/t13-,16-,18?,20?,21-,27-/m0/s1
InChIKeyVRGXWDRRLKPFLC-TYIIPRCSSA-N
XLogP0.65
TPSA164.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(1-propan-2-yloxyprop-1-en-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-2-oxobutanoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123634867
methyl 8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate
CID 123809833
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxyacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91574691
butyl (6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate
CID 91397785
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[(E)-3-methylbut-1-enyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90986015
(4S,4aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90845580
(12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90921541
(4R,4aR,5aS,12aR)-7-bromo-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90939654
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91230663
(4S,4aS,5aR,12aS)-7-[(difluoromethoxyamino)methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91436596
(4S,4aS,5aR,12aS)-7-[2-(cyclopentylamino)acetyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91293425
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(propan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90834549

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(1-propan-2-yloxyprop-1-en-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(1-propan-2-yloxyprop-1-en-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91428578) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(1-propan-2-yloxyprop-1-en-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(1-propan-2-yloxyprop-1-en-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(1-propan-2-yloxyprop-1-en-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(=COC(C)C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(1-propan-2-yloxyprop-1-en-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is VRGXWDRRLKPFLC-TYIIPRCSSA-N. The full InChI is InChI=1S/C27H32N2O8/c1-11(2)37-10-12(3)14-6-7-17(30)19-15(14)8-13-9-16-21(29(4)5)23(32)20(26(28)35)25(34)27(16,36)24(33)18(13)22(19)31/h6-7,10-11,13,16,18,20-21,30,36H,8-9H2,1-5H3,(H2,28,35)/t13-,16-,18?,20?,21-,27-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(1-propan-2-yloxyprop-1-en-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(1-propan-2-yloxyprop-1-en-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 512.56 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(1-propan-2-yloxyprop-1-en-2-yl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91428578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).