(1S,4aR,11aR,12aS)-3,8-diacetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

C26H30N2O8 — CID 59518723

IUPAC(1S,4aR,11aR,12aS)-3,8-diacetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
SMILESCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(C(C)=O)cc(N(C)C)c4C[C@H]3C[C@H]2[C@H](N(C)C)C1=O
InChIInChI=1S/C26H30N2O8/c1-10(29)13-9-16(27(3)4)14-7-12-8-15-20(28(5)6)23(33)17(11(2)30)24(34)26(15,36)25(35)18(12)22(32)19(14)21(13)31/h9,12,15,20,31-32,34,36H,7-8H2,1-6H3/t12-,15-,20-,26+/m0/s1
InChIKeyKDVYWKOYSAOHBB-JFMRFRICSA-N
MW498.53 g/mol
LogP1.34
Rot. Bonds4

About (1S,4aR,11aR,12aS)-3,8-diacetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

(1S,4aR,11aR,12aS)-3,8-diacetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (PubChem CID 59518723) has the molecular formula C26H30N2O8 and a molecular weight of 498.53 g/mol. Its IUPAC name is (1S,4aR,11aR,12aS)-3,8-diacetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

Molecular Properties

Compound Name(1S,4aR,11aR,12aS)-3,8-diacetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
PubChem CID59518723
Molecular FormulaC26H30N2O8
Molecular Weight498.53 g/mol
Exact Mass498.20
IUPAC Name(1S,4aR,11aR,12aS)-3,8-diacetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
SMILESCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(C(C)=O)cc(N(C)C)c4C[C@H]3C[C@H]2[C@H](N(C)C)C1=O
InChIInChI=1S/C26H30N2O8/c1-10(29)13-9-16(27(3)4)14-7-12-8-15-20(28(5)6)23(33)17(11(2)30)24(34)26(15,36)25(35)18(12)22(32)19(14)21(13)31/h9,12,15,20,31-32,34,36H,7-8H2,1-6H3/t12-,15-,20-,26+/m0/s1
InChIKeyKDVYWKOYSAOHBB-JFMRFRICSA-N
XLogP1.34
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,4aR,11aR,12aS)-3,8-diacetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione with MolForge

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Related Compounds

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CID 131634028

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,11aR,12aS)-3,8-diacetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The IUPAC name of (1S,4aR,11aR,12aS)-3,8-diacetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (CID 59518723) is (1S,4aR,11aR,12aS)-3,8-diacetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.
What is the SMILES notation for (1S,4aR,11aR,12aS)-3,8-diacetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The canonical SMILES for (1S,4aR,11aR,12aS)-3,8-diacetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(C(C)=O)cc(N(C)C)c4C[C@H]3C[C@H]2[C@H](N(C)C)C1=O.
What is the InChIKey of (1S,4aR,11aR,12aS)-3,8-diacetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The InChIKey is KDVYWKOYSAOHBB-JFMRFRICSA-N. The full InChI is InChI=1S/C26H30N2O8/c1-10(29)13-9-16(27(3)4)14-7-12-8-15-20(28(5)6)23(33)17(11(2)30)24(34)26(15,36)25(35)18(12)22(32)19(14)21(13)31/h9,12,15,20,31-32,34,36H,7-8H2,1-6H3/t12-,15-,20-,26+/m0/s1.
What are the key properties of (1S,4aR,11aR,12aS)-3,8-diacetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
(1S,4aR,11aR,12aS)-3,8-diacetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione has a molecular weight of 498.53 g/mol, XLogP of 1.34, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,11aR,12aS)-3,8-diacetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 59518723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).