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

C27H29N3O7S — CID 136591377

IUPAC(1S,4aR,11aR,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-8-(1,3-thiazol-2-yl)-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(-c5nccs5)cc(N(C)C)c4C[C@H]3C[C@H]2[C@H](N(C)C)C1=O
InChIInChI=1S/C27H29N3O7S/c1-11(31)17-23(34)20(30(4)5)15-9-12-8-13-16(29(2)3)10-14(26-28-6-7-38-26)21(32)19(13)22(33)18(12)25(36)27(15,37)24(17)35/h6-7,10,12,15,20,32-33,35,37H,8-9H2,1-5H3/t12-,15-,20-,27+/m0/s1
InChIKeyKNNOMTNNKLNKME-QJBDXWFUSA-N
MW539.61 g/mol
LogP2.26
Rot. Bonds4

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

(1S,4aR,11aR,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-8-(1,3-thiazol-2-yl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (PubChem CID 136591377) has the molecular formula C27H29N3O7S and a molecular weight of 539.61 g/mol. Its IUPAC name is (1S,4aR,11aR,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-8-(1,3-thiazol-2-yl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

Molecular Properties

Compound Name(1S,4aR,11aR,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-8-(1,3-thiazol-2-yl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
PubChem CID136591377
Molecular FormulaC27H29N3O7S
Molecular Weight539.61 g/mol
Exact Mass539.17
IUPAC Name(1S,4aR,11aR,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-8-(1,3-thiazol-2-yl)-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(-c5nccs5)cc(N(C)C)c4C[C@H]3C[C@H]2[C@H](N(C)C)C1=O
InChIInChI=1S/C27H29N3O7S/c1-11(31)17-23(34)20(30(4)5)15-9-12-8-13-16(29(2)3)10-14(26-28-6-7-38-26)21(32)19(13)22(33)18(12)25(36)27(15,37)24(17)35/h6-7,10,12,15,20,32-33,35,37H,8-9H2,1-5H3/t12-,15-,20-,27+/m0/s1
InChIKeyKNNOMTNNKLNKME-QJBDXWFUSA-N
XLogP2.26
TPSA151.50 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,11aR,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-8-(1,3-thiazol-2-yl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The IUPAC name of (1S,4aR,11aR,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-8-(1,3-thiazol-2-yl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (CID 136591377) is (1S,4aR,11aR,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-8-(1,3-thiazol-2-yl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.
What is the SMILES notation for (1S,4aR,11aR,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-8-(1,3-thiazol-2-yl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The canonical SMILES for (1S,4aR,11aR,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-8-(1,3-thiazol-2-yl)-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(-c5nccs5)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-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-8-(1,3-thiazol-2-yl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The InChIKey is KNNOMTNNKLNKME-QJBDXWFUSA-N. The full InChI is InChI=1S/C27H29N3O7S/c1-11(31)17-23(34)20(30(4)5)15-9-12-8-13-16(29(2)3)10-14(26-28-6-7-38-26)21(32)19(13)22(33)18(12)25(36)27(15,37)24(17)35/h6-7,10,12,15,20,32-33,35,37H,8-9H2,1-5H3/t12-,15-,20-,27+/m0/s1.
What are the key properties of (1S,4aR,11aR,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-8-(1,3-thiazol-2-yl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
(1S,4aR,11aR,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-8-(1,3-thiazol-2-yl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione has a molecular weight of 539.61 g/mol, XLogP of 2.26, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,11aR,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-8-(1,3-thiazol-2-yl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 136591377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).