(4-fluorophenyl) 3-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate

C32H34FN3O9 — CID 58461489

IUPAC(4-fluorophenyl) 3-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate
SMILESCN(C)c1cc(CCC(=O)Oc2ccc(F)cc2)c(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)C1=C2O
InChIInChI=1S/C32H34FN3O9/c1-35(2)20-13-14(5-10-21(37)45-17-8-6-16(33)7-9-17)26(38)23-18(20)11-15-12-19-25(36(3)4)28(40)24(31(34)43)30(42)32(19,44)29(41)22(15)27(23)39/h6-9,13,15,19,25,38-39,42,44H,5,10-12H2,1-4H3,(H2,34,43)/t15-,19-,25-,32-/m0/s1
InChIKeyPSIKBHYULDRLKJ-XZJXKXEKSA-N
MW623.63 g/mol
LogP1.71
Rot. Bonds7

About (4-fluorophenyl) 3-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate

(4-fluorophenyl) 3-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate (PubChem CID 58461489) has the molecular formula C32H34FN3O9 and a molecular weight of 623.63 g/mol. Its IUPAC name is (4-fluorophenyl) 3-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate.

Molecular Properties

Compound Name(4-fluorophenyl) 3-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate
PubChem CID58461489
Molecular FormulaC32H34FN3O9
Molecular Weight623.63 g/mol
Exact Mass623.23
IUPAC Name(4-fluorophenyl) 3-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate
SMILESCN(C)c1cc(CCC(=O)Oc2ccc(F)cc2)c(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)C1=C2O
InChIInChI=1S/C32H34FN3O9/c1-35(2)20-13-14(5-10-21(37)45-17-8-6-16(33)7-9-17)26(38)23-18(20)11-15-12-19-25(36(3)4)28(40)24(31(34)43)30(42)32(19,44)29(41)22(15)27(23)39/h6-9,13,15,19,25,38-39,42,44H,5,10-12H2,1-4H3,(H2,34,43)/t15-,19-,25-,32-/m0/s1
InChIKeyPSIKBHYULDRLKJ-XZJXKXEKSA-N
XLogP1.71
TPSA190.93 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.63
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4-fluorophenyl) 3-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate with MolForge

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Related Compounds

(4-methylphenyl) 3-[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate
CID 76793465
(4S,4aS,5aR,12aR)-9-(3-amino-3-oxopropyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 147803723
pentyl 3-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate
CID 123660497
4,7-bis(dimethylamino)-9-(4,4-dimethyl-3-oxopentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 158960114
but-3-enyl 3-[(5aR,6aS,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate
CID 58461497
hexyl 3-[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate
CID 58461215
(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(4-fluorobutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 147568453
(4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476272
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[3-(2-fluorophenyl)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 147439614
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-pentyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54708808
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[methoxy(methyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54741513
4,7-bis(dimethylamino)-9-(3,3-dimethylbutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 146914663

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 3-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate?
The IUPAC name of (4-fluorophenyl) 3-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate (CID 58461489) is (4-fluorophenyl) 3-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate.
What is the SMILES notation for (4-fluorophenyl) 3-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate?
The canonical SMILES for (4-fluorophenyl) 3-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate is CN(C)c1cc(CCC(=O)Oc2ccc(F)cc2)c(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)C1=C2O.
What is the InChIKey of (4-fluorophenyl) 3-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate?
The InChIKey is PSIKBHYULDRLKJ-XZJXKXEKSA-N. The full InChI is InChI=1S/C32H34FN3O9/c1-35(2)20-13-14(5-10-21(37)45-17-8-6-16(33)7-9-17)26(38)23-18(20)11-15-12-19-25(36(3)4)28(40)24(31(34)43)30(42)32(19,44)29(41)22(15)27(23)39/h6-9,13,15,19,25,38-39,42,44H,5,10-12H2,1-4H3,(H2,34,43)/t15-,19-,25-,32-/m0/s1.
What are the key properties of (4-fluorophenyl) 3-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate?
(4-fluorophenyl) 3-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate has a molecular weight of 623.63 g/mol, XLogP of 1.71, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 3-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate is sourced from PubChem (CID 58461489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).