(3R,4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C23H25IN2O8 — CID 67475882

IUPAC(3R,4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESCC(=O)c1cc(I)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)[C@H](O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C23H25IN2O8/c1-7(27)9-6-12(24)17(28)14-10(9)4-8-5-11-16(26(2)3)19(30)15(22(25)33)21(32)23(11,34)20(31)13(8)18(14)29/h6,8,11,15-16,19,28-30,34H,4-5H2,1-3H3,(H2,25,33)/t8-,11-,15?,16-,19+,23-/m0/s1
InChIKeyQYNCKXSVYLTQSW-BFUWDSECSA-N
MW584.36 g/mol
LogP-0.06
Rot. Bonds3

About (3R,4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(3R,4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 67475882) has the molecular formula C23H25IN2O8 and a molecular weight of 584.36 g/mol. Its IUPAC name is (3R,4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(3R,4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
PubChem CID67475882
Molecular FormulaC23H25IN2O8
Molecular Weight584.36 g/mol
Exact Mass584.07
IUPAC Name(3R,4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESCC(=O)c1cc(I)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)[C@H](O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C23H25IN2O8/c1-7(27)9-6-12(24)17(28)14-10(9)4-8-5-11-16(26(2)3)19(30)15(22(25)33)21(32)23(11,34)20(31)13(8)18(14)29/h6,8,11,15-16,19,28-30,34H,4-5H2,1-3H3,(H2,25,33)/t8-,11-,15?,16-,19+,23-/m0/s1
InChIKeyQYNCKXSVYLTQSW-BFUWDSECSA-N
XLogP-0.06
TPSA178.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.36
LogP ≤ 5-0.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide with MolForge

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Related Compounds

7-acetyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719194
(4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(2-methylpropylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 126547676
(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
(4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 126547848
(4S,4aS,5aR,12aR)-7-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 126547908
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(3-methylbutylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 126547776
(4S,12aR)-4-(dimethylamino)-7-[[2-(dimethylamino)acetyl]amino]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 59046872
(4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-(4-methyl-2-pyridinyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 137099554
(4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[(1,1,1-trifluoropropan-2-ylamino)methyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 126547828
(4S,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamoylamino)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 10211573
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-3-yl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-9-(piperidin-1-ylmethyl)-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134185051
(4S,5aR,12aR)-10-butoxy-4,7-bis(dimethylamino)-3,11,12a-trihydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 163815354

Frequently Asked Questions

What is the IUPAC name of (3R,4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (3R,4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 67475882) is (3R,4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (3R,4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (3R,4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is CC(=O)c1cc(I)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)[C@H](O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (3R,4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is QYNCKXSVYLTQSW-BFUWDSECSA-N. The full InChI is InChI=1S/C23H25IN2O8/c1-7(27)9-6-12(24)17(28)14-10(9)4-8-5-11-16(26(2)3)19(30)15(22(25)33)21(32)23(11,34)20(31)13(8)18(14)29/h6,8,11,15-16,19,28-30,34H,4-5H2,1-3H3,(H2,25,33)/t8-,11-,15?,16-,19+,23-/m0/s1.
What are the key properties of (3R,4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
(3R,4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 584.36 g/mol, XLogP of -0.06, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,4aS,5aR,12aR)-7-acetyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 67475882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).