(1R,4aR)-3-acetyl-1-amino-4,4a,6,7,12-pentahydroxy-8,11-dimethyl-12,12a-dihydro-1H-tetracene-2,5-dione

C22H21NO8 — CID 44633489

IUPAC(1R,4aR)-3-acetyl-1-amino-4,4a,6,7,12-pentahydroxy-8,11-dimethyl-12,12a-dihydro-1H-tetracene-2,5-dione
SMILESCC(=O)C1=C(O)[C@@]2(O)C(=O)c3c(c(C)c4ccc(C)c(O)c4c3O)C(O)C2[C@@H](N)C1=O
InChIInChI=1S/C22H21NO8/c1-6-4-5-9-7(2)10-13(17(26)12(9)16(6)25)21(30)22(31)14(18(10)27)15(23)19(28)11(8(3)24)20(22)29/h4-5,14-15,18,25-27,29,31H,23H2,1-3H3/t14?,15-,18?,22-/m1/s1
InChIKeyDHBIQUNXKYIFTQ-AFUPWZMQSA-N
MW427.41 g/mol
LogP0.76
Rot. Bonds1

About (1R,4aR)-3-acetyl-1-amino-4,4a,6,7,12-pentahydroxy-8,11-dimethyl-12,12a-dihydro-1H-tetracene-2,5-dione

(1R,4aR)-3-acetyl-1-amino-4,4a,6,7,12-pentahydroxy-8,11-dimethyl-12,12a-dihydro-1H-tetracene-2,5-dione (PubChem CID 44633489) has the molecular formula C22H21NO8 and a molecular weight of 427.41 g/mol. Its IUPAC name is (1R,4aR)-3-acetyl-1-amino-4,4a,6,7,12-pentahydroxy-8,11-dimethyl-12,12a-dihydro-1H-tetracene-2,5-dione.

Molecular Properties

Compound Name(1R,4aR)-3-acetyl-1-amino-4,4a,6,7,12-pentahydroxy-8,11-dimethyl-12,12a-dihydro-1H-tetracene-2,5-dione
PubChem CID44633489
Molecular FormulaC22H21NO8
Molecular Weight427.41 g/mol
Exact Mass427.13
IUPAC Name(1R,4aR)-3-acetyl-1-amino-4,4a,6,7,12-pentahydroxy-8,11-dimethyl-12,12a-dihydro-1H-tetracene-2,5-dione
SMILESCC(=O)C1=C(O)[C@@]2(O)C(=O)c3c(c(C)c4ccc(C)c(O)c4c3O)C(O)C2[C@@H](N)C1=O
InChIInChI=1S/C22H21NO8/c1-6-4-5-9-7(2)10-13(17(26)12(9)16(6)25)21(30)22(31)14(18(10)27)15(23)19(28)11(8(3)24)20(22)29/h4-5,14-15,18,25-27,29,31H,23H2,1-3H3/t14?,15-,18?,22-/m1/s1
InChIKeyDHBIQUNXKYIFTQ-AFUPWZMQSA-N
XLogP0.76
TPSA178.38 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.41
LogP ≤ 50.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR)-3-acetyl-1-amino-4,4a,6,7,12-pentahydroxy-8,11-dimethyl-12,12a-dihydro-1H-tetracene-2,5-dione?
The IUPAC name of (1R,4aR)-3-acetyl-1-amino-4,4a,6,7,12-pentahydroxy-8,11-dimethyl-12,12a-dihydro-1H-tetracene-2,5-dione (CID 44633489) is (1R,4aR)-3-acetyl-1-amino-4,4a,6,7,12-pentahydroxy-8,11-dimethyl-12,12a-dihydro-1H-tetracene-2,5-dione.
What is the SMILES notation for (1R,4aR)-3-acetyl-1-amino-4,4a,6,7,12-pentahydroxy-8,11-dimethyl-12,12a-dihydro-1H-tetracene-2,5-dione?
The canonical SMILES for (1R,4aR)-3-acetyl-1-amino-4,4a,6,7,12-pentahydroxy-8,11-dimethyl-12,12a-dihydro-1H-tetracene-2,5-dione is CC(=O)C1=C(O)[C@@]2(O)C(=O)c3c(c(C)c4ccc(C)c(O)c4c3O)C(O)C2[C@@H](N)C1=O.
What is the InChIKey of (1R,4aR)-3-acetyl-1-amino-4,4a,6,7,12-pentahydroxy-8,11-dimethyl-12,12a-dihydro-1H-tetracene-2,5-dione?
The InChIKey is DHBIQUNXKYIFTQ-AFUPWZMQSA-N. The full InChI is InChI=1S/C22H21NO8/c1-6-4-5-9-7(2)10-13(17(26)12(9)16(6)25)21(30)22(31)14(18(10)27)15(23)19(28)11(8(3)24)20(22)29/h4-5,14-15,18,25-27,29,31H,23H2,1-3H3/t14?,15-,18?,22-/m1/s1.
What are the key properties of (1R,4aR)-3-acetyl-1-amino-4,4a,6,7,12-pentahydroxy-8,11-dimethyl-12,12a-dihydro-1H-tetracene-2,5-dione?
(1R,4aR)-3-acetyl-1-amino-4,4a,6,7,12-pentahydroxy-8,11-dimethyl-12,12a-dihydro-1H-tetracene-2,5-dione has a molecular weight of 427.41 g/mol, XLogP of 0.76, 1 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR)-3-acetyl-1-amino-4,4a,6,7,12-pentahydroxy-8,11-dimethyl-12,12a-dihydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 44633489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).